Structure and Metallicity of Phase V of Hydrogen
- Authors:
- Publication Date:
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1454659
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Publisher's Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Name: Physical Review Letters Journal Volume: 120 Journal Issue: 25; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society
- Country of Publication:
- United States
- Language:
- English
Citation Formats
Monserrat, Bartomeu, Drummond, Neil D., Dalladay-Simpson, Philip, Howie, Ross T., López Ríos, Pablo, Gregoryanz, Eugene, Pickard, Chris J., and Needs, Richard J. Structure and Metallicity of Phase V of Hydrogen. United States: N. p., 2018.
Web. doi:10.1103/PhysRevLett.120.255701.
Monserrat, Bartomeu, Drummond, Neil D., Dalladay-Simpson, Philip, Howie, Ross T., López Ríos, Pablo, Gregoryanz, Eugene, Pickard, Chris J., & Needs, Richard J. Structure and Metallicity of Phase V of Hydrogen. United States. https://doi.org/10.1103/PhysRevLett.120.255701
Monserrat, Bartomeu, Drummond, Neil D., Dalladay-Simpson, Philip, Howie, Ross T., López Ríos, Pablo, Gregoryanz, Eugene, Pickard, Chris J., and Needs, Richard J. Mon .
"Structure and Metallicity of Phase V of Hydrogen". United States. https://doi.org/10.1103/PhysRevLett.120.255701.
@article{osti_1454659,
title = {Structure and Metallicity of Phase V of Hydrogen},
author = {Monserrat, Bartomeu and Drummond, Neil D. and Dalladay-Simpson, Philip and Howie, Ross T. and López Ríos, Pablo and Gregoryanz, Eugene and Pickard, Chris J. and Needs, Richard J.},
abstractNote = {},
doi = {10.1103/PhysRevLett.120.255701},
journal = {Physical Review Letters},
number = 25,
volume = 120,
place = {United States},
year = {2018},
month = {6}
}
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https://doi.org/10.1103/PhysRevLett.120.255701
https://doi.org/10.1103/PhysRevLett.120.255701
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Cited by: 5 works
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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
Metallic Hydrogen: A High-Temperature Superconductor?
journal, December 1968
- Ashcroft, N. W.
- Physical Review Letters, Vol. 21, Issue 26
Structure of phase III of solid hydrogen
journal, May 2007
- Pickard, Chris J.; Needs, Richard J.
- Nature Physics, Vol. 3, Issue 7
Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
journal, April 2013
- Monserrat, Bartomeu; Drummond, N. D.; Needs, R. J.
- Physical Review B, Vol. 87, Issue 14
Lattice instabilities in metallic elements
journal, June 2012
- Grimvall, Göran; Magyari-Köpe, Blanka; Ozoliņš, Vidvuds
- Reviews of Modern Physics, Vol. 84, Issue 2
Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics
journal, May 2013
- Magdău, Ioan B.; Ackland, Graeme J.
- Physical Review B, Vol. 87, Issue 17
Evidence for a new phase of dense hydrogen above 325 gigapascals
journal, January 2016
- Dalladay-Simpson, Philip; Howie, Ross T.; Gregoryanz, Eugene
- Nature, Vol. 529, Issue 7584
Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
journal, March 2008
- Souvatzis, P.; Eriksson, O.; Katsnelson, M. I.
- Physical Review Letters, Vol. 100, Issue 9
Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides
journal, February 2014
- Errea, Ion; Calandra, Matteo; Mauri, Francesco
- Physical Review B, Vol. 89, Issue 6
The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
journal, April 1994
- Cao, Jianshu; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 100, Issue 7
Density-functional exchange-energy approximation with correct asymptotic behavior
journal, September 1988
- Becke, A. D.
- Physical Review A, Vol. 38, Issue 6
The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties
journal, April 1994
- Cao, Jianshu; Voth, Gregory A.
- The Journal of Chemical Physics, Vol. 100, Issue 7
Studies in Molecular Dynamics. I. General Method
journal, August 1959
- Alder, B. J.; Wainwright, T. E.
- The Journal of Chemical Physics, Vol. 31, Issue 2
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Erratum: Density functional theory study of phase IV of solid hydrogen [Phys. Rev. B 85 , 214114 (2012)]
journal, August 2012
- Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.
- Physical Review B, Vol. 86, Issue 5
Ab initio random structure searching
journal, January 2011
- Pickard, Chris J.; Needs, R. J.
- Journal of Physics: Condensed Matter, Vol. 23, Issue 5
Vibrational wave functions and spectroscopy of (H 2 O) n , n =2,3,4,5: Vibrational self‐consistent field with correlation corrections
journal, December 1996
- Jung, Joon O.; Gerber, R. Benny
- The Journal of Chemical Physics, Vol. 105, Issue 23
The solid molecular hydrogens in the condensed phase: Fundamentals and static properties
journal, April 1980
- Silvera, Isaac F.
- Reviews of Modern Physics, Vol. 52, Issue 2
Phase Transition in Solid Molecular Hydrogen at Ultrahigh Pressures
journal, August 1988
- Hemley, R. J.; Mao, H. K.
- Physical Review Letters, Vol. 61, Issue 7
Crystal structure prediction via particle-swarm optimization
journal, September 2010
- Wang, Yanchao; Lv, Jian; Zhu, Li
- Physical Review B, Vol. 82, Issue 9
Comment on “Observation of the Wigner-Huntington transition to metallic hydrogen”
journal, August 2017
- Goncharov, Alexander F.; Struzhkin, Viktor V.
- Science, Vol. 357, Issue 6353
Hydrogen at extreme pressures (Review Article)
journal, May 2013
- Goncharov, Alexander F.; Howie, Ross T.; Gregoryanz, Eugene
- Low Temperature Physics, Vol. 39, Issue 5
The properties of hydrogen and helium under extreme conditions
journal, November 2012
- McMahon, Jeffrey M.; Morales, Miguel A.; Pierleoni, Carlo
- Reviews of Modern Physics, Vol. 84, Issue 4
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
On the Possibility of a Metallic Modification of Hydrogen
journal, December 1935
- Wigner, E.; Huntington, H. B.
- The Journal of Chemical Physics, Vol. 3, Issue 12
Towards a predictive first-principles description of solid molecular hydrogen with density functional theory
journal, May 2013
- Morales, Miguel A.; McMahon, Jeffrey M.; Pierleoni, Carlo
- Physical Review B, Vol. 87, Issue 18
Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985
- Car, R.; Parrinello, M.
- Physical Review Letters, Vol. 55, Issue 22
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo
journal, May 2014
- Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M.
- Physical Review B, Vol. 89, Issue 18
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
journal, November 2015
- Lloyd-Williams, Jonathan H.; Monserrat, Bartomeu
- Physical Review B, Vol. 92, Issue 18
Conductive dense hydrogen
journal, November 2011
- Eremets, M. I.; Troyan, I. A.
- Nature Materials, Vol. 10, Issue 12
Nature of the metallization transition in solid hydrogen
journal, January 2017
- Azadi, Sam; Drummond, N. D.; Foulkes, W. M. C.
- Physical Review B, Vol. 95, Issue 3
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
journal, July 2015
- Drummond, N. D.; Monserrat, Bartomeu; Lloyd-Williams, Jonathan H.
- Nature Communications, Vol. 6, Issue 1
New Low-Temperature Phase of Molecular Deuterium at Ultrahigh Pressure
journal, July 1981
- Silvera, Isaac F.; Wijngaarden, Rinke J.
- Physical Review Letters, Vol. 47, Issue 1
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
Density functional theory study of phase IV of solid hydrogen
journal, June 2012
- Pickard, Chris J.; Martinez-Canales, Miguel; Needs, Richard J.
- Physical Review B, Vol. 85, Issue 21
Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study
journal, April 2014
- Azadi, Sam; Monserrat, Bartomeu; Foulkes, W. M. C.
- Physical Review Letters, Vol. 112, Issue 16
Comment on “Observation of the Wigner-Huntington transition to metallic hydrogen”
journal, August 2017
- Liu, Xiao-Di; Dalladay-Simpson, Philip; Howie, Ross T.
- Science, Vol. 357, Issue 6353
Fast free-energy calculations for unstable high-temperature phases
journal, August 2012
- Antolin, Nikolas; Restrepo, Oscar D.; Windl, Wolfgang
- Physical Review B, Vol. 86, Issue 5
Mixed Molecular and Atomic Phase of Dense Hydrogen
journal, March 2012
- Howie, Ross T.; Guillaume, Christophe L.; Scheler, Thomas
- Physical Review Letters, Vol. 108, Issue 12
Molecular to Atomic Phase Transition in Hydrogen under High Pressure
journal, March 2015
- McMinis, Jeremy; Clay, Raymond C.; Lee, Donghwa
- Physical Review Letters, Vol. 114, Issue 10
Lattice dynamics of anharmonic solids from first principles
journal, November 2011
- Hellman, O.; Abrikosov, I. A.; Simak, S. I.
- Physical Review B, Vol. 84, Issue 18
Fate of density functional theory in the study of high-pressure solid hydrogen
journal, July 2013
- Azadi, Sam; Foulkes, W. M. C.
- Physical Review B, Vol. 88, Issue 1
Room-temperature structures of solid hydrogen at high pressures
journal, August 2012
- Liu, Hanyu; Zhu, Li; Cui, Wenwen
- The Journal of Chemical Physics, Vol. 137, Issue 7
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990
- Vanderbilt, David
- Physical Review B, Vol. 41, Issue 11, p. 7892-7895
Observation of the Wigner-Huntington transition to metallic hydrogen
journal, January 2017
- Dias, Ranga P.; Silvera, Isaac F.
- Science, Vol. 355, Issue 6326
High-temperature superconductivity in atomic metallic hydrogen
journal, October 2011
- McMahon, Jeffrey M.; Ceperley, David M.
- Physical Review B, Vol. 84, Issue 14
High-Pressure Phases of Silane
journal, July 2006
- Pickard, Chris J.; Needs, R. J.
- Physical Review Letters, Vol. 97, Issue 4
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
Proton tunneling in phase IV of hydrogen and deuterium
journal, December 2012
- Howie, Ross T.; Scheler, Thomas; Guillaume, Christophe L.
- Physical Review B, Vol. 86, Issue 21
Quantum Monte Carlo study of high pressure solid molecular hydrogen
journal, November 2013
- Azadi, Sam; Foulkes, W. M. C.; Kühne, Thomas D.
- New Journal of Physics, Vol. 15, Issue 11
Nuclear quantum effects induce metallization of dense solid molecular hydrogen
journal, November 2017
- Azadi, Sam; Singh, Ranber; Kühne, Thomas D.
- Journal of Computational Chemistry, Vol. 39, Issue 5
Hexagonal structure of phase III of solid hydrogen
journal, October 2016
- Monserrat, Bartomeu; Needs, Richard J.; Gregoryanz, Eugene
- Physical Review B, Vol. 94, Issue 13
Electronic excitations and metallization of dense solid hydrogen
journal, July 2013
- Cohen, R. E.; Naumov, Ivan I.; Hemley, Russell J.
- Proceedings of the National Academy of Sciences, Vol. 110, Issue 34
Phase Transitions in BaTi from First Principles
journal, September 1994
- Zhong, W.; Vanderbilt, David; Rabe, K. M.
- Physical Review Letters, Vol. 73, Issue 13
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006
- Oganov, Artem R.; Glass, Colin W.
- The Journal of Chemical Physics, Vol. 124, Issue 24
Self‐consistent field energies and wavefunctions for coupled oscillators
journal, January 1978
- Bowman, Joel M.
- The Journal of Chemical Physics, Vol. 68, Issue 2
Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009
- Needs, R. J.; Towler, M. D.; Drummond, N. D.
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Finite-Size Correction in Many-Body Electronic Structure Calculations
journal, March 2008
- Kwee, Hendra; Zhang, Shiwei; Krakauer, Henry
- Physical Review Letters, Vol. 100, Issue 12