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Title: Chemical bonding in hydrogen and lithium under pressure

Abstract

Though hydrogen and lithium have been assigned a common column of the periodic table, their crystalline states under common conditions are drastically different: the former at temperatures where it is crystalline is a molecular insulator whereas the latter is a metal that takes on simple structures. On compression, however, the two come to share some structural and other similarities associated with the insulator-to-metal and metal-to-insulator transitions, respectively. To gain a deeper understanding of differences and parallels in the behaviors of compressed hydrogen and lithium, we performed an ab-initio comparative study of these systems in selected identical structures. Both elements undergo a continuous pressure-induced s-p electronic transition, though this is at a much earlier stage of development for H. The valence charge density accumulates in interstitial regions in Li but not in H in structures examined over the same range of compression. Moreover, the valence charge density distributions or electron localization functions for the same arrangement of atoms mirror each other as one proceeds from one element to the other. Application of the viral theorem shows that the kinetic and potential energies jump across the first-order phase transitions in H and Li are opposite in sign because of non-local effects inmore » the Li pseudopotential. Finally, the common tendency of compressed H and Li to adopt three-fold coordinated structures as found is explained by the fact that such structures are capable of yielding a profound pseudogap in the electronic densities of states at the Fermi level, thereby reducing the kinetic energy. Lastly, these results have implications for the phase diagrams of these elements and also for the search for new structures with novel properties.« less

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [2];  [2]
  1. Carnegie Institution of Washington, Washington, D.C. (United States)
  2. Cornell Univ., Ithaca, NY (United States)
Publication Date:
Research Org.:
Carnegie Institution of Washington, Washington, D.C. (United States); Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1335673
Alternate Identifier(s):
OSTI ID: 1229610
Grant/Contract Number:  
NA0002006; SC0001057; NA-0002006; SC-0001057
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 6; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Naumov, Ivan I., Hemley, Russell J., Hoffmann, Roald, and Ashcroft, N. W. Chemical bonding in hydrogen and lithium under pressure. United States: N. p., 2015. Web. doi:10.1063/1.4928076.
Naumov, Ivan I., Hemley, Russell J., Hoffmann, Roald, & Ashcroft, N. W. Chemical bonding in hydrogen and lithium under pressure. United States. doi:10.1063/1.4928076.
Naumov, Ivan I., Hemley, Russell J., Hoffmann, Roald, and Ashcroft, N. W. Wed . "Chemical bonding in hydrogen and lithium under pressure". United States. doi:10.1063/1.4928076. https://www.osti.gov/servlets/purl/1335673.
@article{osti_1335673,
title = {Chemical bonding in hydrogen and lithium under pressure},
author = {Naumov, Ivan I. and Hemley, Russell J. and Hoffmann, Roald and Ashcroft, N. W.},
abstractNote = {Though hydrogen and lithium have been assigned a common column of the periodic table, their crystalline states under common conditions are drastically different: the former at temperatures where it is crystalline is a molecular insulator whereas the latter is a metal that takes on simple structures. On compression, however, the two come to share some structural and other similarities associated with the insulator-to-metal and metal-to-insulator transitions, respectively. To gain a deeper understanding of differences and parallels in the behaviors of compressed hydrogen and lithium, we performed an ab-initio comparative study of these systems in selected identical structures. Both elements undergo a continuous pressure-induced s-p electronic transition, though this is at a much earlier stage of development for H. The valence charge density accumulates in interstitial regions in Li but not in H in structures examined over the same range of compression. Moreover, the valence charge density distributions or electron localization functions for the same arrangement of atoms mirror each other as one proceeds from one element to the other. Application of the viral theorem shows that the kinetic and potential energies jump across the first-order phase transitions in H and Li are opposite in sign because of non-local effects in the Li pseudopotential. Finally, the common tendency of compressed H and Li to adopt three-fold coordinated structures as found is explained by the fact that such structures are capable of yielding a profound pseudogap in the electronic densities of states at the Fermi level, thereby reducing the kinetic energy. Lastly, these results have implications for the phase diagrams of these elements and also for the search for new structures with novel properties.},
doi = {10.1063/1.4928076},
journal = {Journal of Chemical Physics},
number = 6,
volume = 143,
place = {United States},
year = {2015},
month = {8}
}

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Works referenced in this record:

High-Pressure Measurements of Hydrogen Phase IV Using Synchrotron Infrared Spectroscopy
journal, May 2013


Structure of phase III of solid hydrogen
journal, May 2007

  • Pickard, Chris J.; Needs, Richard J.
  • Nature Physics, Vol. 3, Issue 7
  • DOI: 10.1038/nphys625

Pressure-induced reentrant metallic phase in lithium
journal, April 2014


Generalized valence bond studies of metallic bonding: naked clusters and applications to bulk metals
journal, May 1987

  • McAdon, Mark H.; Goddard, William A.
  • The Journal of Physical Chemistry, Vol. 91, Issue 10
  • DOI: 10.1021/j100294a032

<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2006-01-01">January 2006</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Degtyareva, Valentina F.</span> </li> <li> Physics-Uspekhi, Vol. 49, Issue 4</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1070/PU2006v049n04ABEH005948" class="text-muted" target="_blank" rel="noopener noreferrer">10.1070/PU2006v049n04ABEH005948<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.61.6535" target="_blank" rel="noopener noreferrer" class="name">Extended and accurate determination of the melting curves of argon, helium, ice <math display="inline"> <mo>(</mo> <mrow> <msub> <mrow> <mi mathvariant="normal">H</mi> </mrow> <mrow> <mn>2</mn> </mrow> </msub> </mrow> <mi mathvariant="normal">O</mi> <mo>)</mo> <mo>,</mo> </math> and hydrogen <math display="inline"> <mo>(</mo> <mrow> <msub> <mrow> <mi mathvariant="normal">H</mi> </mrow> <mrow> <mn>2</mn> </mrow> </msub> </mrow> <mo>)</mo> </math><span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2000-03-01">March 2000</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Datchi, Frédéric; Loubeyre, Paul; LeToullec, René</span> </li> <li> Physical Review B, Vol. 61, Issue 10</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.61.6535" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.61.6535<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.46.12974" target="_blank" rel="noopener noreferrer" class="name">Toward a magnetic description of metals in terms of interstitial molecular orbitals. II. One-dimensional infinite system: The lithium chain<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1992-11-01">November 1992</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Lepetit, M. B.; Aprà, E.; Malrieu, J. P.</span> </li> <li> Physical Review B, Vol. 46, Issue 20</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.46.12974" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.46.12974<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.114.156403" target="_blank" rel="noopener noreferrer" class="name">Origin of Transitions between Metallic and Insulating States in Simple Metals<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2015-04-01">April 2015</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Naumov, Ivan I.; Hemley, Russell J.</span> </li> <li> Physical Review Letters, Vol. 114, Issue 15</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.114.156403" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.114.156403<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.64.245114" target="_blank" rel="noopener noreferrer" class="name">Origin of the <math display="inline"> <mi>c</mi> <mo>/</mo> <mi>a</mi> </math> variation in hexagonal close-packed divalent metals<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2001-12-01">December 2001</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Häussermann, U.; Simak, S. I.</span> </li> <li> Physical Review B, Vol. 64, Issue 24</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.64.245114" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.64.245114<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.106.095502" target="_blank" rel="noopener noreferrer" class="name">Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2011-03-01">March 2011</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Marqués, M.; McMahon, M. I.; Gregoryanz, E.</span> </li> <li> Physical Review Letters, Vol. 106, Issue 9</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.106.095502" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.106.095502<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.90.175701" target="_blank" rel="noopener noreferrer" class="name">Raman Spectroscopy of Hot Dense Hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2003-04-01">April 2003</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Gregoryanz, Eugene; Goncharov, Alexander F.; Matsuishi, Kiyoto</span> </li> <li> Physical Review Letters, Vol. 90, Issue 17</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.90.175701" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.90.175701<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/41645" target="_blank" rel="noopener noreferrer" class="name">Will solid hydrogen ever be a metal?<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1997-08-01">August 1997</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Edwards, Peter P.; Hensel, Friedrich</span> </li> <li> Nature, Vol. 388, Issue 6643</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/41645" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/41645<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1080/08957959.2010.508877" target="_blank" rel="noopener noreferrer" class="name">Crystal structure of simple metals at high pressures<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2010-09-01">September 2010</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Degtyareva, Olga</span> </li> <li> High Pressure Research, Vol. 30, Issue 3, p. 343-371</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1080/08957959.2010.508877" class="text-muted" target="_blank" rel="noopener noreferrer">10.1080/08957959.2010.508877<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1088/0022-3719/12/21/009" target="_blank" rel="noopener noreferrer" class="name">Momentum-space formalism for the total energy of solids<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1979-11-14">November 1979</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Ihm, J.; Zunger, A.; Cohen, M. L.</span> </li> <li> Journal of Physics C: Solid State Physics, Vol. 12, Issue 21</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1088/0022-3719/12/21/009" class="text-muted" target="_blank" rel="noopener noreferrer">10.1088/0022-3719/12/21/009<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1088/0022-3719/1/1/326" target="_blank" rel="noopener noreferrer" class="name">Electron-ion pseudopotentials in the alkali metals<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1968-02-01">February 1968</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Ashcroft, N. W.</span> </li> <li> Journal of Physics C: Solid State Physics, Vol. 1, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1088/0022-3719/1/1/326" class="text-muted" target="_blank" rel="noopener noreferrer">10.1088/0022-3719/1/1/326<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/22067" target="_blank" rel="noopener noreferrer" class="name">Pairing in dense lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1999-07-01">July 1999</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Neaton, J. B.; Ashcroft, N. W.</span> </li> <li> Nature, Vol. 400, Issue 6740</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/22067" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/22067<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1088/0953-8984/16/14/003" target="_blank" rel="noopener noreferrer" class="name">Bridgman s high-pressure atomic destructibility and its growing legacy of ordered states<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2004-03-26">March 2004</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Ashcroft, N. W.</span> </li> <li> Journal of Physics: Condensed Matter, Vol. 16, Issue 14</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1088/0953-8984/16/14/003" class="text-muted" target="_blank" rel="noopener noreferrer">10.1088/0953-8984/16/14/003<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.102.115503" target="_blank" rel="noopener noreferrer" class="name">Structures of Insulating Phases of Dense Lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2009-03-01">March 2009</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Yao, Yansun; Tse, John S.; Klug, Dennis D.</span> </li> <li> Physical Review Letters, Vol. 102, Issue 11</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.102.115503" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.102.115503<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1063/1.1749590" target="_blank" rel="noopener noreferrer" class="name">On the Possibility of a Metallic Modification of Hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1935-12-01">December 1935</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Wigner, E.; Huntington, H. B.</span> </li> <li> The Journal of Chemical Physics, Vol. 3, Issue 12</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1063/1.1749590" class="text-muted" target="_blank" rel="noopener noreferrer">10.1063/1.1749590<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/365039a0" target="_blank" rel="noopener noreferrer" class="name">Theoretical determination that electrons act as anions in the electride Cs+ (15-crown-5)2·e-<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1993-09-01">September 1993</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Singh, David J.; Krakauer, Henry; Haas, Christopher</span> </li> <li> Nature, Vol. 365, Issue 6441</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/365039a0" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/365039a0<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/nmat3175" target="_blank" rel="noopener noreferrer" class="name">Conductive dense hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2011-11-13">November 2011</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Eremets, M. I.; Troyan, I. A.</span> </li> <li> Nature Materials, Vol. 10, Issue 12</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/nmat3175" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/nmat3175<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1002/cphc.200500133" target="_blank" rel="noopener noreferrer" class="name">Muffin-Tin Orbital Wannier-Like Functions for Insulators and Metals<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2005-09-12">September 2005</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Zurek, Eva; Jepsen, Ove; Andersen, Ole Krogh</span> </li> <li> ChemPhysChem, Vol. 6, Issue 9</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1002/cphc.200500133" class="text-muted" target="_blank" rel="noopener noreferrer">10.1002/cphc.200500133<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRev.43.804" target="_blank" rel="noopener noreferrer" class="name">On the Constitution of Metallic Sodium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1933-05-01">May 1933</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Wigner, E.; Seitz, F.</span> </li> <li> Physical Review, Vol. 43, Issue 10</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRev.43.804" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRev.43.804<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1002/anie.198710593" target="_blank" rel="noopener noreferrer" class="name">How Nature Adapts Chemical Structures to Curved Surfaces<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1987-11-01">November 1987</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> von Schnering, Hans Georg; Nesper, Reinhard</span> </li> <li> Angewandte Chemie International Edition in English, Vol. 26, Issue 11</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1002/anie.198710593" class="text-muted" target="_blank" rel="noopener noreferrer">10.1002/anie.198710593<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1016/0378-4363(86)90519-X" target="_blank" rel="noopener noreferrer" class="name">Pressure-induced changes in the electronic structure of solids<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1986-05-01">May 1986</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> McMahan, A. K.</span> </li> <li> Physica B+C, Vol. 139-140</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1016/0378-4363(86)90519-X" class="text-muted" target="_blank" rel="noopener noreferrer">10.1016/0378-4363(86)90519-X<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/nature07786" target="_blank" rel="noopener noreferrer" class="name">Transparent dense sodium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2009-03-01">March 2009</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Ma, Yanming; Eremets, Mikhail; Oganov, Artem R.</span> </li> <li> Nature, Vol. 458, Issue 7235</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/nature07786" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/nature07786<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/ncomms3064" target="_blank" rel="noopener noreferrer" class="name">Quantum simulation of low-temperature metallic liquid hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2013-06-28">June 2013</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Chen, Ji; Li, Xin-Zheng; Zhang, Qianfan</span> </li> <li> Nature Communications, Vol. 4, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/ncomms3064" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/ncomms3064<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.108.146402" target="_blank" rel="noopener noreferrer" class="name">Synchrotron Infrared Measurements of Dense Hydrogen to 360 GPa<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2012-04-01">April 2012</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Zha, Chang-Sheng; Liu, Zhenxian; Hemley, Russell J.</span> </li> <li> Physical Review Letters, Vol. 108, Issue 14</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.108.146402" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.108.146402<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1002/cphc.200500117" target="_blank" rel="noopener noreferrer" class="name">Phase Stability and Broken-Symmetry Transition of Elemental Lithium up to 140 GPa<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2005-09-12">September 2005</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Rousseau, Roger; Uehara, Kentaro; Klug, Dennis D.</span> </li> <li> ChemPhysChem, Vol. 6, Issue 9</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1002/cphc.200500117" class="text-muted" target="_blank" rel="noopener noreferrer">10.1002/cphc.200500117<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/nature07827" target="_blank" rel="noopener noreferrer" class="name">Direct observation of a pressure-induced metal-to-semiconductor transition in lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2009-03-01">March 2009</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Matsuoka, Takahiro; Shimizu, Katsuya</span> </li> <li> Nature, Vol. 458, Issue 7235</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/nature07827" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/nature07827<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/ar4002922" target="_blank" rel="noopener noreferrer" class="name">High Pressure Electrides: A Predictive Chemical and Physical Theory<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2014-02-27">February 2014</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Miao, Mao-Sheng; Hoffmann, Roald</span> </li> <li> Accounts of Chemical Research, Vol. 47, Issue 4</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/ar4002922" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/ar4002922<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1002/cpa.3160100201" target="_blank" rel="noopener noreferrer" class="name">On the eigenfunctions of many-particle systems in quantum mechanics<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1957-01-01">January 1957</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Kato, Tosio</span> </li> <li> Communications on Pure and Applied Mathematics, Vol. 10, Issue 2</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1002/cpa.3160100201" class="text-muted" target="_blank" rel="noopener noreferrer">10.1002/cpa.3160100201<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1063/1.464354" target="_blank" rel="noopener noreferrer" class="name">Electronic structure of Li(9‐crown‐3) <sub>2</sub> : A molecule with a Rydberg‐type ground state<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1993-06-15">June 1993</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Rencsok, R.; Kaplan, T. A.; Harrison, J. F.</span> </li> <li> The Journal of Chemical Physics, Vol. 98, Issue 12</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1063/1.464354" class="text-muted" target="_blank" rel="noopener noreferrer">10.1063/1.464354<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.85.214114" target="_blank" rel="noopener noreferrer" class="name">Density functional theory study of phase IV of solid hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2012-06-01">June 2012</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.</span> </li> <li> Physical Review B, Vol. 85, Issue 21</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.85.214114" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.85.214114<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/365010a0" target="_blank" rel="noopener noreferrer" class="name">Anionic electrons in electrides<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1993-09-01">September 1993</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Dye, James L.</span> </li> <li> Nature, Vol. 365, Issue 6441</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/365010a0" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/365010a0<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.87.024101" target="_blank" rel="noopener noreferrer" class="name">Bonding, structures, and band gap closure of hydrogen at high pressures<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2013-01-01">January 2013</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Goncharov, Alexander F.; Tse, John S.; Wang, Hui</span> </li> <li> Physical Review B, Vol. 87, Issue 2</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.87.024101" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.87.024101<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1134/S0021364009040031" target="_blank" rel="noopener noreferrer" class="name">Evidence of maximum in the melting curve of hydrogen at megabar pressures<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2009-04-01">April 2009</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Eremets, M. I.; Trojan, I. A.</span> </li> <li> JETP Letters, Vol. 89, Issue 4</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1134/S0021364009040031" class="text-muted" target="_blank" rel="noopener noreferrer">10.1134/S0021364009040031<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.86.2830" target="_blank" rel="noopener noreferrer" class="name">On the Constitution of Sodium at Higher Densities<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2001-03-01">March 2001</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Neaton, J. B.; Ashcroft, N. W.</span> </li> <li> Physical Review Letters, Vol. 86, Issue 13</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.86.2830" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.86.2830<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.88.045125" target="_blank" rel="noopener noreferrer" class="name">Graphene physics and insulator-metal transition in compressed hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2013-07-01">July 2013</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Naumov, Ivan I.; Cohen, R. E.; Hemley, Russell J.</span> </li> <li> Physical Review B, Vol. 88, Issue 4</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.88.045125" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.88.045125<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.102.146401" target="_blank" rel="noopener noreferrer" class="name">Dense Low-Coordination Phases of Lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2009-04-01">April 2009</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Pickard, Chris J.; Needs, R. J.</span> </li> <li> Physical Review Letters, Vol. 102, Issue 14</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.102.146401" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.102.146401<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.108.125501" target="_blank" rel="noopener noreferrer" class="name">Mixed Molecular and Atomic Phase of Dense Hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2012-03-01">March 2012</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Howie, Ross T.; Guillaume, Christophe L.; Scheler, Thomas</span> </li> <li> Physical Review Letters, Vol. 108, Issue 12</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.108.125501" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.108.125501<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1070/RC2013v082n07ABEH004394" target="_blank" rel="noopener noreferrer" class="name">Extreme states of matter on the Earth and in the cosmos: is there any chemistry beyond the megabar?<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2013-07-31">July 2013</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Fortov, V. E.; Mintsev, V. B.</span> </li> <li> Russian Chemical Reviews, Vol. 82, Issue 7</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1070/RC2013v082n07ABEH004394" class="text-muted" target="_blank" rel="noopener noreferrer">10.1070/RC2013v082n07ABEH004394<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.27.7769" target="_blank" rel="noopener noreferrer" class="name">Pressure and virial theorem in pseudopotential formalism<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1983-06-01">June 1983</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Yin, M. T.</span> </li> <li> Physical Review B, Vol. 27, Issue 12</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.27.7769" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.27.7769<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1063/1.4907752" target="_blank" rel="noopener noreferrer" class="name">Nuclear quantum effects on the high pressure melting of dense lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2015-02-14">February 2015</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Feng, Yexin; Chen, Ji; Alfè, Dario</span> </li> <li> The Journal of Chemical Physics, Vol. 142, Issue 6</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1063/1.4907752" class="text-muted" target="_blank" rel="noopener noreferrer">10.1063/1.4907752<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1016/S0038-1098(99)00527-X" target="_blank" rel="noopener noreferrer" class="name">Electronic structure and bonding in the Cmca phases of Si and Cs<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2000-02-01">February 2000</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Schwarz, U.; Jepsen, O.; Syassen, K.</span> </li> <li> Solid State Communications, Vol. 113, Issue 11</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1016/S0038-1098(99)00527-X" class="text-muted" target="_blank" rel="noopener noreferrer">10.1016/S0038-1098(99)00527-X<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/35041515" target="_blank" rel="noopener noreferrer" class="name">New high-pressure phases of lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2000-11-01">November 2000</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Hanfland, M.; Syassen, K.; Christensen, N. E.</span> </li> <li> Nature, Vol. 408, Issue 6809</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/35041515" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/35041515<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/ja960548z" target="_blank" rel="noopener noreferrer" class="name">Cavities and Channels in Electrides<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1996-01-01">January 1996</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Dye, James L.; Wagner, Michael J.; Overney, Gregor</span> </li> <li> Journal of the American Chemical Society, Vol. 118, Issue 31</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/ja960548z" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/ja960548z<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1140/epjb/e2011-10972-9" target="_blank" rel="noopener noreferrer" class="name">Exotic high pressure behavior of light alkali metals, lithium and sodium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2011-04-13">April 2011</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Rousseau, B.; Xie, Y.; Ma, Y.</span> </li> <li> The European Physical Journal B, Vol. 81, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1140/epjb/e2011-10972-9" class="text-muted" target="_blank" rel="noopener noreferrer">10.1140/epjb/e2011-10972-9<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.101.046407" target="_blank" rel="noopener noreferrer" class="name">Interstitial Electronic Localization<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2008-07-01">July 2008</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Rousseau, Bruno; Ashcroft, N. W.</span> </li> <li> Physical Review Letters, Vol. 101, Issue 4</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.101.046407" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.101.046407<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.100.155701" target="_blank" rel="noopener noreferrer" class="name">Melting Line of Hydrogen at High Pressures<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2008-04-01">April 2008</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Deemyad, Shanti; Silvera, Isaac F.</span> </li> <li> Physical Review Letters, Vol. 100, Issue 15</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.100.155701" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.100.155701<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1070/PU2005v048n08ABEH002315" target="_blank" rel="noopener noreferrer" class="name">Non-simple behavior of simple metals at high pressure<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2005-08-31">August 2005</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Maksimov, Evgenii G.; Magnitskaya, Mariya V.; Fortov, Vladimir E.</span> </li> <li> Physics-Uspekhi, Vol. 48, Issue 8</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1070/PU2005v048n08ABEH002315" class="text-muted" target="_blank" rel="noopener noreferrer">10.1070/PU2005v048n08ABEH002315<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.55.2563" target="_blank" rel="noopener noreferrer" class="name">New Concepts of Metallic Bonding Based on Valence-Bond Ideas<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1985-12-01">December 1985</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> McAdon, Mark H.; Goddard, William A.</span> </li> <li> Physical Review Letters, Vol. 55, Issue 23</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.55.2563" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.55.2563<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1038/nphys1864" target="_blank" rel="noopener noreferrer" class="name">Cold melting and solid structures of dense lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2011-01-09">January 2011</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Guillaume, Christophe L.; Gregoryanz, Eugene; Degtyareva, Olga</span> </li> <li> Nature Physics, Vol. 7, Issue 3</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/nphys1864" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/nphys1864<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevA.54.5435" target="_blank" rel="noopener noreferrer" class="name">Electronic excitation of <math display="inline"> <mrow> <msub> <mrow> <mi mathvariant="normal">H</mi> </mrow> <mrow> <mn>2</mn> </mrow> </msub> </mrow> </math> by electron impact using soft norm-conserving pseudopotentials<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1996-12-01">December 1996</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Natalense, Alexandra P. P.; Sartori, Cláudio S.; Ferreira, Luiz G.</span> </li> <li> Physical Review A, Vol. 54, Issue 6</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevA.54.5435" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevA.54.5435<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1039/b517777b" target="_blank" rel="noopener noreferrer" class="name">High-pressure structures and phase transformations in elemental metals<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2006-01-01">January 2006</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> McMahon, Malcolm I.; Nelmes, Richard J.</span> </li> <li> Chemical Society Reviews, Vol. 35, Issue 10</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1039/b517777b" class="text-muted" target="_blank" rel="noopener noreferrer">10.1039/b517777b<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.70.3760" target="_blank" rel="noopener noreferrer" class="name">Novel infrared vibron absorption in solid hydrogen at megabar pressures<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1993-06-01">June 1993</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Hanfland, Michael; Hemley, Russell J.; Mao, Ho-kwang</span> </li> <li> Physical Review Letters, Vol. 70, Issue 24</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.70.3760" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.70.3760<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.87.134101" target="_blank" rel="noopener noreferrer" class="name">Hydrogen phase IV revisited via synchrotron infrared measurements in H <math display="inline"> <msub> <mrow/> <mn>2</mn> </msub> </math> and D <math display="inline"> <msub> <mrow/> <mn>2</mn> </msub> </math> up to 290 GPa at 296 K<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2013-04-01">April 2013</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Loubeyre, Paul; Occelli, Florent; Dumas, Paul</span> </li> <li> Physical Review B, Vol. 87, Issue 13</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.87.134101" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.87.134101<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevB.32.3391" target="_blank" rel="noopener noreferrer" class="name">Equation of state and properties of lithium<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1985-09-01">September 1985</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Boettger, J. C.; Trickey, S. B.</span> </li> <li> Physical Review B, Vol. 32, Issue 6</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevB.32.3391" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevB.32.3391<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1021/ar5002654" target="_blank" rel="noopener noreferrer" class="name">Aromaticity, Closed-Shell Effects, and Metallization of Hydrogen<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="2014-10-23">October 2014</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Naumov, Ivan I.; Hemley, Russell J.</span> </li> <li> Accounts of Chemical Research, Vol. 47, Issue 12</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1021/ar5002654" class="text-muted" target="_blank" rel="noopener noreferrer">10.1021/ar5002654<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div><div> <h2 class="title" style="margin-bottom:0;" data-apporder=""> <a href="https://doi.org/10.1103/PhysRevLett.83.1930" target="_blank" rel="noopener noreferrer" class="name">Non-nuclear Maxima of the Electron Density<span class="fa fa-external-link" aria-hidden="true"></span></a> <small class="text-muted" style="text-transform:uppercase; font-size:0.75rem;"><br/> <span class="type">journal</span>, <span class="date" data-date="1999-09-01">September 1999</span></small> </h2> <ul class="small references-list" style="list-style-type:none; margin-top: 0.5em; padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Pendás, A. Martín; Blanco, M. A.; Costales, Aurora</span> </li> <li> Physical Review Letters, Vol. 83, Issue 10</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1103/PhysRevLett.83.1930" class="text-muted" target="_blank" rel="noopener noreferrer">10.1103/PhysRevLett.83.1930<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div></div> <div class="pagination-container small"> <a class="pure-button prev page" href="#" rel="prev"><span class="fa fa-angle-left"></span></a><ul class="pagination d-inline-block" style="padding-left:.2em;"></ul><a class="pure-button next page" href="#" rel="next"><span class="fa fa-angle-right"></span></a> </div> </div> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a href="" class="reference-type-filter tab-nav" data-tab="biblio-references" data-filter="type" data-pattern="*"><span class="fa fa-angle-right"></span> All References</a></li> <li class="small" style="margin-left:.75em; 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padding-left: 0; line-height:1.8em;"> <li> <span style="color:#5C7B2D;"> Pakhomova, Anna; Aprilis, Georgios; Bykov, Maxim</span> </li> <li> Nature Communications, Vol. 10, Issue 1</li> <li> <span class="text-muted related-url">DOI: <a href="https://doi.org/10.1038/s41467-019-10589-z" class="text-muted" target="_blank" rel="noopener noreferrer">10.1038/s41467-019-10589-z<span class="fa fa-external-link" aria-hidden="true"></span></a></span> </li> </ul> <hr/> </div></div> <div class="pagination-container small"> <a class="pure-button prev page" href="#" rel="prev"><span class="fa fa-angle-left"></span></a><ul class="pagination d-inline-block" style="padding-left:.2em;"></ul><a class="pure-button next page" href="#" rel="next"><span class="fa fa-angle-right"></span></a> </div> </div> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a href="" class="reference-type-filter tab-nav" data-filter="type" data-pattern="*"><span class="fa fa-angle-right"></span> All Cited By</a></li> <li class="small" style="margin-left:.75em; 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float:none;">[ × clear filter / sort ]</a> </div> </form> </div> </div> </div> </section> <section id="biblio-related" class="tab-content tab-content-sec " data-tab="biblio"> <div class="row"> <div class="col-sm-9 order-sm-9"> <section id="biblio-similar" class="tab-content tab-content-sec active" data-tab="related"> <div class="padding"> <p class="lead text-muted" style="font-size: 18px; margin-top:0px;">Similar records in OSTI.GOV collections:</p> <aside> <ul class="item-list" itemscope itemtype="http://schema.org/ItemList" style="padding-left:0; list-style-type: none;"> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="0" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/22493515-chemical-bonding-hydrogen-lithium-under-pressure" itemprop="url">Chemical bonding in hydrogen and lithium under pressure</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Naumov, Ivan I.</span> ; <span class="author">Hemley, Russell J.</span> ; <span class="author">Hoffmann, Roald</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Journal of Chemical Physics</span> </span> </div> <div class="abstract">Though hydrogen and lithium have been assigned a common column of the periodic table, their crystalline states under common conditions are drastically different: the former at temperatures where it is crystalline is a molecular insulator, whereas the latter is a metal that takes on simple structures. On compression, however, the two come to share some structural and other similarities associated with the insulator-to-metal and metal-to-insulator transitions, respectively. To gain a deeper understanding of differences and parallels in the behaviors of compressed hydrogen and lithium, we performed an ab initio comparative study of these systems in selected identical structures. Both elements<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> undergo a continuous pressure-induced s-p electronic transition, though this is at a much earlier stage of development for H. The valence charge density accumulates in interstitial regions in Li but not in H in structures examined over the same range of compression. Moreover, the valence charge density distributions or electron localization functions for the same arrangement of atoms mirror each other as one proceeds from one element to the other. Application of the virial theorem shows that the kinetic and potential energies jump across the first-order phase transitions in H and Li are opposite in sign because of non-local effects in the Li pseudopotential. Finally, the common tendency of compressed H and Li to adopt three-fold coordinated structures as found is explained by the fact that such structures are capable of yielding a profound pseudogap in the electronic densities of states at the Fermi level, thereby reducing the kinetic energy. These results have implications for the phase diagrams of these elements and also for the search for new structures with novel properties.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink">DOI: <a class="misc doi-link " href="https://doi.org/10.1063/1.4928076" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="22493515" data-product-type="Journal Article" data-product-subtype="AC" >10.1063/1.4928076</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="1" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/1338329-origin-transitions-between-metallic-insulating-states-simple-metals" itemprop="url">Origin of Transitions between Metallic and Insulating States in Simple Metals</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Naumov, Ivan I.</span> ; <span class="author">Hemley, Russell J.</span> <span class="text-muted pubdata"> - Physical Review Letters</span> </span> </div> <div class="abstract">Unifying principles that underlie recently discovered transitions between metallic and insulating states in elemental solids under pressure are developed. Using group theory arguments and first principles calculations, we show that the electronic properties of the phases involved in these transitions are controlled by symmetry principles not previously recognized. The valence bands in these systems are described by simple and composite band representations constructed from localized Wannier functions centered on points unoccupied by atoms, and which are not necessarily all symmetrical. The character of the Wannier functions is closely related to the degree of s-p(-d) hybridization and reflects multi-center chemical bonding<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> in these insulating states. The conditions under which an insulating state is allowed for structures having an integer number of atoms per primitive unit cell as well as re-entrant (i.e., metal-insulator-metal) transition sequences are detailed, resulting in predictions of novel behavior such as phases having three-dimensional Dirac-like points. The general principles developed are tested and applied to the alkali and alkaline earth metals, including elements where high-pressure insulating phases have been identified or reported (e.g., Li, Na, and Ca).</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <span class="fa fa-book text-muted" aria-hidden="true"></span> Cited by 12<div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink">DOI: <a class="misc doi-link " href="https://doi.org/10.1103/PhysRevLett.114.156403" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1338329" data-product-type="Journal Article" data-product-subtype="AM" >10.1103/PhysRevLett.114.156403</a></span></li> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc fulltext-link " href="/pages/servlets/purl/1338329" title="Link to document media" target="_blank" rel="noopener" data-ostiid="1338329" data-product-type="Journal Article" data-product-subtype="AM" >Full Text Available</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="2" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/1364602-superconductivity-dense-carbon-based-materials" itemprop="url">Superconductivity in dense carbon-based materials</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Lu, Siyu</span> ; <span class="author">Liu, Hanyu</span> ; <span class="author">Naumov, Ivan I.</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Physical Review B</span> </span> </div> <div class="abstract">Guided by a simple strategy in searching of new superconducting materials we predict that high temperature superconductivity can be realized in classes of high-density materials having strong sp <sup>3</sup> chemical bonding and high lattice symmetry. Here, we examine in detail sodalite carbon frameworks doped with simple metals such as Li, Na, and Al. Though such materials share some common features with doped diamond, their doping level is not limited and the density of states at the Fermi level in them can be as high as that in the renowned MgB <sub>2</sub>. Altogether, with other factors, this boosts the superconducting temperature<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> (T <sub>c</sub>) in the materials investigated to higher levels compared to doped diamond. For example, the superconducting T <sub>c</sub> of sodalite-like NaC <sub>6</sub> is predicted to be above 100 K. This phase and a series of other sodalite-based superconductors are predicted to be metastable phases but are dynamically stable. In owing to the rigid carbon framework of these and related dense carbon-materials, these doped sodalite-based structures could be recoverable as potentially useful superconductors.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <span class="fa fa-book text-muted" aria-hidden="true"></span> Cited by 2<div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink">DOI: <a class="misc doi-link " href="https://doi.org/10.1103/PhysRevB.93.104509" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1364602" data-product-type="Journal Article" data-product-subtype="AM" >10.1103/PhysRevB.93.104509</a></span></li> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc fulltext-link " href="/pages/servlets/purl/1364602" title="Link to document media" target="_blank" rel="noopener" data-ostiid="1364602" data-product-type="Journal Article" data-product-subtype="AM" >Full Text Available</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="3" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/1338347-pressure-induced-ferroelectric-paraelectric-transition-litao3-li-mg-tao3" itemprop="url">Pressure-induced ferroelectric to paraelectric transition in LiTaO <sub>3</sub> and (Li,Mg)TaO <sub>3</sub></a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Yamanaka, Takamitsu</span> ; <span class="author">Nakamoto, Yuki</span> ; <span class="author">Takei, Fumihiko</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Journal of Applied Physics</span> </span> </div> <div class="abstract">X-ray powder diffraction and Raman scattering of LiTaO <sub>3</sub> (LT) and (Li,Mg)TaO <sub>3</sub> (LMT) have been measured under pressure up to 46 GPa. Above 30 GPa, the ferroelectric rhombohedral phase (R3c, Z – 6) of LiTaO <sub>3</sub> transforms to a paraelectric orthorhombic phase (Pnma with Z – 4) with a large hysteresis. Rietveld profile fitting analysis shows that the Li-O bond is compressed and approaches that of Ta-O with pressure. The cation distribution analysis of the orthorhombic perovskite structure shows that Li and Ta are located in the octahedral 8-fold coordination sites. Difference Fourier |F <sub>obs</sub>(hkl)| - |F <sub>cal</sub>(hkl)| maps<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> of LiTaO <sub>3</sub> and (Li,Mg)TaO <sub>3</sub> indicate polarization in the c axis direction and a more distinct electron density distribution around the Ta position for (Li,Mg)TaO <sub>3</sub> compared to LiTaO <sub>3</sub>. The observed effective charges indicate that for (Li,Mg)TaO <sub>3</sub> without vacancies Ta <sup>5+</sup> becomes less ionized as a function of Mg substitution. Considering both site occupancy and effective charge analysis, Ta <sup>5+</sup> is reduced to Ta <sup>4.13+</sup>. Mg <sup>2+</sup> and O <sup>2-</sup> change to Mg <sup>1.643+</sup> and O <sup>1.732 -</sup>, respectively. The space- and time-averaged structures of the dynamical vibration of atoms can be elucidated from the electron density analysis by difference Fourier and temperature factors T(hkl) in the structure refinement. The refinement of the temperature factor is consistent with the cation distribution assuming full stoichiometry. The residual electron density induced from the excess electron in (Li,Mg)TaO <sub>3</sub> indicates more electrons around the Ta site, as confirmed by the effective charge analysis. Raman spectra of LiTaO <sub>3</sub> and (Li,Mg)TaO <sub>3</sub> show notable changes over the measured pressure range. Raman peaks centered at 250 cm <sup>–1</sup> and 350 cm <sup>–1</sup> at ambient pressure merge above 8 GPa, which we associate with the diminishing of difference in distances between Li-O and Ta-O bonds with pressure in both materials. Finally, Raman spectra show significant changes at 28 GPa and 33 GPa for LT and LMT, respectively, due to the structural transition from R3c to Pnma consistent with the x-ray diffraction results.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink">DOI: <a class="misc doi-link " href="https://doi.org/10.1063/1.4941383" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="1338347" data-product-type="Journal Article" data-product-subtype="AM" >10.1063/1.4941383</a></span></li> <li class="pure-menu-item"><span class="item-info-ftlink"><a class="misc fulltext-link " href="/pages/servlets/purl/1338347" title="Link to document media" target="_blank" rel="noopener" data-ostiid="1338347" data-product-type="Journal Article" data-product-subtype="AM" >Full Text Available</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> <li> <div class="article item document" itemprop="itemListElement" itemscope itemtype="http://schema.org/WebPage"><meta itemprop="position" content="4" /><div class="item-info"> <h2 class="title" itemprop="name headline"><a href="/pages/biblio/20853666-ab-initio-simulation-electron-energy-loss-near-edge-structures-li-edge-li-li-sub-limn-sub-sub" itemprop="url">Ab initio simulation of the electron energy-loss near-edge structures at the Li K edge in Li, Li{sub 2}O, and LiMn{sub 2}O{sub 4}</a></h2> <div class="metadata"> <small class="text-muted" style="text-transform:uppercase;display:block;line-height:2.5em;">Journal Article</small><span class="authors"> <span class="author">Mauchamp, V.</span> ; <span class="author">Boucher, F.</span> ; <span class="author">Ouvrard, G.</span> ; <span class="author">...</span> <span class="text-muted pubdata"> - Physical Review. B, Condensed Matter and Materials Physics</span> </span> </div> <div class="abstract">Ab initio simulations of the electron energy-loss near edge structures (ELNES) at the Li K edge were obtained with the WIEN2k code, which is based on the density functional theory (DFT). Since the 1s states of the lithium atoms must be considered as semicore states, the standard procedure to calculate the dynamic form factor (DFF) has to be modified. The difficulties raised by the delocalized nature of these states and their influence on the simulated spectra are discussed. Unphysical monopolar transitions are shown to be extremely large and the description of the Li 1s orbital as a core or valence<a href='#' onclick='$(this).hide().next().show().next().show();return false;' style='margin-left:10px;'>more »</a><span style='display:none;'> state for the self-consistent determination of potentials is proven to have little influence on the calculated spectrum shape. Comparisons between simulated and experimental spectra for three different compounds are presented: Li, Li{sub 2}O, and LiMn{sub 2}O{sub 4} (a metal, an insulator, and a transition metal oxide). All simulations fit well the experiments, thus demonstrating that this approach can be applied to a wide range of lithiated compounds. In the case of the Li K edge in Li{sub 2}O, we also show that the recently proposed partition of the spectrum into two energy range regions, with different core hole strengths, improves the concordance between the simulation and the experiment. Finally, the influence of the real part of the dielectric function, omitted when using the DFF, is assessed. A comparison of Li K edges calculated using either the loss function [Im(-1/{epsilon})] or only the DFF (imaginary part of {epsilon}) is presented in detail. We show that polarization effects are particularly strong in the Li K edge of LiMn{sub 2}O{sub 4} due to the presence of the Mn M{sub 2,3} edge. Other calculations including the GW approximation and the local field effects would, however, be necessary to precisely quantify these effects.</span><a href='#' onclick='$(this).hide().prev().hide().prev().show();return false;' style='margin-left:10px;display:none;'>« less</a></div><div class="metadata-links small clearfix text-muted" style="margin-top:15px;"> <div class="pure-menu pure-menu-horizontal pull-right" style="width:unset;"> <ul class="pure-menu-list"> <li class="pure-menu-item"><span class="item-info-ftlink">DOI: <a class="misc doi-link " href="https://doi.org/10.1103/PHYSREVB.74.115106" target="_blank" rel="noopener" title="Link to document DOI" data-ostiid="20853666" data-product-type="Journal Article" data-product-subtype="" >10.1103/PHYSREVB.74.115106</a></span></li> </ul> </div> </div> </div> <div class="clearfix"></div> </div> </li> </ul> </aside> </div> </section> </div> <div class="col-sm-3 order-sm-3"> <ul class="nav nav-stacked"> <li class="active"><a class="tab-nav disabled" data-tab="related" style="color: #636c72 !important; opacity: 1;"><span class="fa fa-angle-right"></span> Similar Records</a></li> </ul> </div> </div> </section> </div></div> </div> </div> </section> <footer class="" style="background-color:#f9f9f9; /* padding-top: 0.5rem; */"> <div class="footer-minor"> <div class="container"> <hr class="footer-separator" /> <div class="text-center" style="margin-top:1.25rem;"> <div class="pure-menu pure-menu-horizontal"> <ul class="pure-menu-list" id="footer-org-menu"> <li class="pure-menu-item"> <a href="https://energy.gov" target="_blank" rel="noopener noreferrer"> <img src="data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==" class="sprite sprite-footer-us-doe-min" alt="U.S. Department of Energy" /> </a> </li> <li class="pure-menu-item"> <a href="https://www.energy.gov/science/office-science" target="_blank" rel="noopener noreferrer"> <img src="data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==" class="sprite sprite-footer-office-of-science-min" alt="Office of Science" /> </a> </li> <li class="pure-menu-item"> <a href="/"> <img src="data:image/gif;base64,R0lGODlhAQABAIAAAP///wAAACH5BAEAAAAALAAAAAABAAEAAAICRAEAOw==" class="sprite sprite-footer-osti-min" alt="Office of Scientific and Technical Information" /> </a> </li> </ul> </div> </div> <div class="text-center small" style="margin-top:0.5em;margin-bottom:2.0rem;"> <div class="pure-menu pure-menu-horizontal"> <ul class="pure-menu-list"> <li class="pure-menu-item"><a href="/disclaim" class="pure-menu-link"><span class="fa fa-institution"></span> Website Policies <span class="hidden-xs">/ Important Links</span></a></li> <li class="pure-menu-item"><a href="/pages/contact" class="pure-menu-link"><span class="fa fa-comments-o"></span> Contact Us</a></li> <li class="d-block d-md-none"></li> <li class="pure-menu-item"><a href="https://www.facebook.com/ostigov" target="_blank" rel="noopener noreferrer" class="pure-menu-link social"><span class="fa fa-facebook" style=""></span></a></li> <li class="pure-menu-item"><a href="https://twitter.com/OSTIgov" target="_blank" rel="noopener noreferrer" class="pure-menu-link social"><span class="fa fa-twitter" style=""></span></a></li> <li class="pure-menu-item"><a href="https://www.youtube.com/user/ostigov" target="_blank" rel="noopener noreferrer" class="pure-menu-link social"><span class="fa fa-youtube-play" style=""></span></a></li> </ul> </div> </div> </div> </div> </footer> <link href="/pages/css/pages.fonts.200113.2012.css" rel="stylesheet"> <script src="/pages/js/pages.200113.2012.js"></script><noscript></noscript> <script defer src="/pages/js/pages.biblio.200113.2012.js"></script><noscript></noscript> <script defer src="/pages/js/lity.js"></script><noscript></noscript><script async type="text/javascript" src="/pages/js/Universal-Federated-Analytics-Min.js?agency=DOE" id="_fed_an_ua_tag"></script><noscript></noscript></body> <!-- DOE PAGES v.200113.2012 --> </html>