Superconducting High-Pressure Phases Composed of Hydrogen and Iodine
Abstract
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of (HI) δ+ and H 2 molecules, is stable between 30-90 GPa. Cmcm-H2I and P6/mmm-H4I are found on the 100, 150 and 200 GPa convex hulls. These two phases are good metals, even at 1 atm, because they consist of monoatomic lattices of iodine. At 100 GPa the superconducting transition temperature, Tc, of H2I and H4I are estimated to be 7.8 and 17.5 K, respectively. Lastly, the increase in Tc relative to elemental iodine results from a larger ωlog from the light mass of hydrogen, and an enhanced from modes containing H/I and H/H vibrations.
- Authors:
-
- Department of Chemistry, State University of New York at Buffalo, 331 Natural Sciences Complex, Buffalo, New York 14260-3000, United States
- Publication Date:
- Research Org.:
- Carnegie Inst. of Science, Argonne, IL (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA)
- OSTI Identifier:
- 1411499
- Alternate Identifier(s):
- OSTI ID: 1335643; OSTI ID: 1335650
- Grant/Contract Number:
- NA0002006
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry Letters Journal Volume: 6 Journal Issue: 20; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; first-principles; novel materials; structure prediction; superconductivity; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Shamp, Andrew, and Zurek, Eva. Superconducting High-Pressure Phases Composed of Hydrogen and Iodine. United States: N. p., 2015.
Web. doi:10.1021/acs.jpclett.5b01839.
Shamp, Andrew, & Zurek, Eva. Superconducting High-Pressure Phases Composed of Hydrogen and Iodine. United States. https://doi.org/10.1021/acs.jpclett.5b01839
Shamp, Andrew, and Zurek, Eva. Tue .
"Superconducting High-Pressure Phases Composed of Hydrogen and Iodine". United States. https://doi.org/10.1021/acs.jpclett.5b01839.
@article{osti_1411499,
title = {Superconducting High-Pressure Phases Composed of Hydrogen and Iodine},
author = {Shamp, Andrew and Zurek, Eva},
abstractNote = {Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of (HI) δ+ and H 2 molecules, is stable between 30-90 GPa. Cmcm-H2I and P6/mmm-H4I are found on the 100, 150 and 200 GPa convex hulls. These two phases are good metals, even at 1 atm, because they consist of monoatomic lattices of iodine. At 100 GPa the superconducting transition temperature, Tc, of H2I and H4I are estimated to be 7.8 and 17.5 K, respectively. Lastly, the increase in Tc relative to elemental iodine results from a larger ωlog from the light mass of hydrogen, and an enhanced from modes containing H/I and H/H vibrations.},
doi = {10.1021/acs.jpclett.5b01839},
journal = {Journal of Physical Chemistry Letters},
number = 20,
volume = 6,
place = {United States},
year = {Tue Sep 29 00:00:00 EDT 2015},
month = {Tue Sep 29 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpclett.5b01839
https://doi.org/10.1021/acs.jpclett.5b01839
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 35 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Structure of phase III of solid hydrogen
journal, May 2007
- Pickard, Chris J.; Needs, Richard J.
- Nature Physics, Vol. 3, Issue 7
Compressed Cesium Polyhydrides: Cs + Sublattices and H 3 – Three-Connected Nets
journal, August 2012
- Shamp, Andrew; Hooper, James; Zurek, Eva
- Inorganic Chemistry, Vol. 51, Issue 17
Composition and Constitution of Compressed Strontium Polyhydrides
journal, March 2014
- Hooper, James; Terpstra, Tyson; Shamp, Andrew
- The Journal of Physical Chemistry C, Vol. 118, Issue 12
Pressure-induced face-centered-cubic phase of monatomic metallic iodine
journal, February 1987
- Fujii, Y.; Hase, K.; Hamaya, N.
- Physical Review Letters, Vol. 58, Issue 8
Silane plus molecular hydrogen as a possible pathway to metallic hydrogen
journal, November 2010
- Yao, Y.; Klug, D. D.
- Proceedings of the National Academy of Sciences, Vol. 107, Issue 49
Predicted Lithium–Boron Compounds under High Pressure
journal, November 2012
- Peng, Feng; Miao, Maosheng; Wang, Hui
- Journal of the American Chemical Society, Vol. 134, Issue 45
Observation of Molecular Dissociation of Iodine at High Pressure by X-Ray Diffraction
journal, December 1980
- Takemura, K.; Minomura, S.; Shimomura, O.
- Physical Review Letters, Vol. 45, Issue 23
Crystalline LiN 5 Predicted from First-Principles as a Possible High-Energy Material
journal, June 2015
- Peng, Feng; Yao, Yansun; Liu, Hanyu
- The Journal of Physical Chemistry Letters, Vol. 6, Issue 12
Xenon Suboxides Stable under Pressure
journal, November 2014
- Hermann, Andreas; Schwerdtfeger, Peter
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 24
Polyhydrides of the Alkaline Earth Metals: A Look at the Extremes under Pressure
journal, February 2013
- Hooper, James; Altintas, Bahadir; Shamp, Andrew
- The Journal of Physical Chemistry C, Vol. 117, Issue 6
Structural Evolution of Carbon Dioxide under High Pressure
journal, September 2013
- Lu, Cheng; Miao, Maosheng; Ma, Yanming
- Journal of the American Chemical Society, Vol. 135, Issue 38
Novel Structures and Superconductivity of Silane under Pressure
journal, February 2009
- Martinez-Canales, Miguel; Oganov, Artem R.; Ma, Yanming
- Physical Review Letters, Vol. 102, Issue 8
Effect of nonhydrostatic pressure on superconductivity of monatomic iodine: An ab initio study
journal, February 2009
- Duan, Defang; Jin, Xilian; Ma, Yanming
- Physical Review B, Vol. 79, Issue 6
Superconductivity record sparks wave of follow-up physics
journal, August 2015
- Cartlidge, Edwin
- Nature, Vol. 524, Issue 7565
Superconductive sodalite-like clathrate calcium hydride at high pressures
journal, April 2012
- Wang, H.; Tse, J. S.; Tanaka, K.
- Proceedings of the National Academy of Sciences, Vol. 109, Issue 17
Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity
journal, November 2014
- Duan, Defang; Liu, Yunxian; Tian, Fubo
- Scientific Reports, Vol. 4, Issue 1
Crystal structure of the pressure-induced metallic phase of SiH4 from ab initio theory
journal, October 2008
- Kim, D. Y.; Scheicher, R. H.; Lebegue, S.
- Proceedings of the National Academy of Sciences, Vol. 105, Issue 43
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
journal, February 2011
- Lonie, David C.; Zurek, Eva
- Computer Physics Communications, Vol. 182, Issue 2
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Novel Superconductivity in Metallic under High Pressure
journal, March 2007
- Tse, J. S.; Yao, Y.; Tanaka, K.
- Physical Review Letters, Vol. 98, Issue 11
Temperature dependence of resistance of solid hydrogen iodide at high pressure
journal, January 1988
- van Straaten, Joop; Silvera, Isaac F.
- The Journal of Chemical Physics, Vol. 88, Issue 1
Approach to the Metallic State as Obtained from Optical and Electrical Measurements
journal, June 1963
- Riggleman, B. M.; Drickamer, H. G.
- The Journal of Chemical Physics, Vol. 38, Issue 11
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
journal, April 2015
- Errea, Ion; Calandra, Matteo; Pickard, Chris J.
- Physical Review Letters, Vol. 114, Issue 15
Pressure-Stabilized Sodium Polyhydrides: ( )
journal, June 2011
- Baettig, Pio; Zurek, Eva
- Physical Review Letters, Vol. 106, Issue 23
Metallization of magnesium polyhydrides under pressure
journal, February 2013
- Lonie, David C.; Hooper, James; Altintas, Bahadir
- Physical Review B, Vol. 87, Issue 5
Modulated structure of solid iodine during its molecular dissociation under high pressure
journal, June 2003
- Kenichi, Takemura; Kyoko, Sato; Hiroshi, Fujihisa
- Nature, Vol. 423, Issue 6943
Rubidium Polyhydrides Under Pressure: Emergence of the Linear H 3 − Species
journal, March 2012
- Hooper, James; Zurek, Eva
- Chemistry – A European Journal, Vol. 18, Issue 16
Structures of solid deuterium bromide and deuterium iodide
journal, August 1993
- Ikram, A.; Torrie, B. H.; Powell, B. M.
- Molecular Physics, Vol. 79, Issue 5
High-Pressure Structures of Disilane and Their Superconducting Properties
journal, March 2012
- Flores-Livas, José A.; Amsler, Maximilian; Lenosky, Thomas J.
- Physical Review Letters, Vol. 108, Issue 11
Stabilization of H 3 + in the high pressure crystalline structure of H n Cl (n = 2–7)
journal, January 2015
- Wang, Ziwei; Wang, Hui; Tse, John S.
- Chemical Science, Vol. 6, Issue 1
Transition temperature of strong-coupled superconductors reanalyzed
journal, August 1975
- Allen, P. B.; Dynes, R. C.
- Physical Review B, Vol. 12, Issue 3
First-principles calculation of lattice dynamics and electron-phonon interaction in high pressure phase of solid iodine
journal, April 1996
- Suzuki, N.; Sakamoto, H.; Oda, T.
- Physica B: Condensed Matter, Vol. 219-220
Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on
journal, January 2015
- Zurek, Eva; Grochala, Wojciech
- Physical Chemistry Chemical Physics, Vol. 17, Issue 5
Lithium Subhydrides under Pressure and Their Superatom-like Building Blocks
journal, July 2012
- Hooper, James; Zurek, Eva
- ChemPlusChem, Vol. 77, Issue 11
High Pressure Potassium Polyhydrides: A Chemical Perspective
journal, June 2012
- Hooper, James; Zurek, Eva
- The Journal of Physical Chemistry C, Vol. 116, Issue 24
HIGH RESOLUTION RAMAN SPECTROSCOPY OF GASES: IX. SPECTRA OF H 2 , HD, AND D 2
journal, June 1957
- Stoicheff, B. P.
- Canadian Journal of Physics, Vol. 35, Issue 6
From Wade–Mingos to Zintl–Klemm at 100 GPa: Binary Compounds of Boron and Lithium
journal, November 2012
- Hermann, Andreas; McSorley, Alexandra; Ashcroft, N. W.
- Journal of the American Chemical Society, Vol. 134, Issue 45
A little bit of lithium does a lot for hydrogen
journal, October 2009
- Zurek, E.; Hoffmann, R.; Ashcroft, N. W.
- Proceedings of the National Academy of Sciences, Vol. 106, Issue 42
BH 3 under Pressure: Leaving the Molecular Diborane Motif
journal, December 2011
- Yao, Yansun; Hoffmann, Roald
- Journal of the American Chemical Society, Vol. 133, Issue 51
Superconducting High Pressure Phase of Germane
journal, September 2008
- Gao, Guoying; Oganov, Artem R.; Bergara, Aitor
- Physical Review Letters, Vol. 101, Issue 10
Superconducting Behavior in Compressed Solid with a Layered Structure
journal, August 2008
- Chen, Xiao-Jia; Wang, Jiang-Long; Struzhkin, Viktor V.
- Physical Review Letters, Vol. 101, Issue 7
Pressure-induced monatomic tetragonal phase of metallic iodine
journal, July 1986
- Fujii, Y.; Hase, K.; Ohishi, Y.
- Solid State Communications, Vol. 59, Issue 2
The Chemical Imagination at Work inVery Tight Places
journal, May 2007
- Grochala, Wojciech; Hoffmann, Roald; Feng, Ji
- Angewandte Chemie International Edition, Vol. 46, Issue 20
Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system
journal, August 2015
- Drozdov, A. P.; Eremets, M. I.; Troyan, I. A.
- Nature, Vol. 525, Issue 7567
High-Pressure Phases of Silane
journal, July 2006
- Pickard, Chris J.; Needs, R. J.
- Physical Review Letters, Vol. 97, Issue 4
Synthesis of lithium polyhydrides above 130 GPa at 300 K
journal, June 2015
- Pépin, Charles; Loubeyre, Paul; Occelli, Florent
- Proceedings of the National Academy of Sciences, Vol. 112, Issue 25
The pressure-induced superconductivity of iodine
journal, December 1994
- Shimizu, K.; Yamauchi, T.; Tamitani, N.
- Journal of Superconductivity, Vol. 7, Issue 6
Observation of Metal-insulator and Metal-Metal Transitions in Hydrogen Iodide under Pressure
journal, August 1986
- van Straaten, J.; Silvera, Isaac F.
- Physical Review Letters, Vol. 57, Issue 6
Pressure induced metallization of Germane
journal, September 2006
- Martinez-Canales, M.; Bergara, A.; Feng, J.
- Journal of Physics and Chemistry of Solids, Vol. 67, Issue 9-10
Transition Temperature of Strong-Coupled Superconductors
journal, March 1968
- McMillan, W. L.
- Physical Review, Vol. 167, Issue 2