Structure and Metallicity of Phase V of Hydrogen

doi:10.1103/PhysRevLett.120.255701

Title: Structure and Metallicity of Phase V of Hydrogen

Authors:: Monserrat, Bartomeu; Drummond, Neil D.; Dalladay-Simpson, Philip; Howie, Ross T.; López Ríos, Pablo; Gregoryanz, Eugene; Pickard, Chris J.; Needs, Richard J.

Publication Date:: 2018-06-18

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.

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                    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.  doi:10.1103/PhysRevLett.120.255701.

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                    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.  doi:10.1103/PhysRevLett.120.255701.

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@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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DOI: 10.1103/PhysRevLett.120.255701

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Works referenced in this record:

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Title: Structure and Metallicity of Phase V of Hydrogen

Citation Formats

Generalized Gradient Approximation Made Simple journal, October 1996

Metallic Hydrogen: A High-Temperature Superconductor? journal, December 1968

Structure of phase III of solid hydrogen journal, May 2007

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress journal, April 2013

Lattice instabilities in metallic elements journal, June 2012

Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics journal, May 2013

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Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory journal, March 2008

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides journal, February 2014

The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties journal, April 1994

The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties journal, April 1994

Studies in Molecular Dynamics. I. General Method journal, August 1959

Quantum Monte Carlo simulations of solids journal, January 2001

Erratum: Density functional theory study of phase IV of solid hydrogen [Phys. Rev. B 85 , 214114 (2012)] journal, August 2012

Ab initio random structure searching journal, January 2011

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

The solid molecular hydrogens in the condensed phase: Fundamentals and static properties journal, April 1980

Phase Transition in Solid Molecular Hydrogen at Ultrahigh Pressures journal, August 1988

Crystal structure prediction via particle-swarm optimization journal, September 2010

Comment on “Observation of the Wigner-Huntington transition to metallic hydrogen” journal, August 2017

Hydrogen at extreme pressures (Review Article) journal, May 2013

The properties of hydrogen and helium under extreme conditions journal, November 2012

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction journal, February 2011

On the Possibility of a Metallic Modification of Hydrogen journal, December 1935

Towards a predictive first-principles description of solid molecular hydrogen with density functional theory journal, May 2013

Unified Approach for Molecular Dynamics and Density-Functional Theory journal, November 1985

Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo journal, May 2014

Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells journal, November 2015

Conductive dense hydrogen journal, November 2011

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures journal, July 2015

New Low-Temperature Phase of Molecular Deuterium at Ultrahigh Pressure journal, July 1981

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Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study journal, April 2014

Comment on “Observation of the Wigner-Huntington transition to metallic hydrogen” journal, August 2017

Fast free-energy calculations for unstable high-temperature phases journal, August 2012

Mixed Molecular and Atomic Phase of Dense Hydrogen journal, March 2012

Molecular to Atomic Phase Transition in Hydrogen under High Pressure journal, March 2015

Lattice dynamics of anharmonic solids from first principles journal, November 2011

Fate of density functional theory in the study of high-pressure solid hydrogen journal, July 2013

Room-temperature structures of solid hydrogen at high pressures journal, August 2012

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal, April 1990

Observation of the Wigner-Huntington transition to metallic hydrogen journal, January 2017

High-temperature superconductivity in atomic metallic hydrogen journal, October 2011

High-Pressure Phases of Silane journal, July 2006

Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms journal, June 2001

Proton tunneling in phase IV of hydrogen and deuterium journal, December 2012

Quantum Monte Carlo study of high pressure solid molecular hydrogen journal, November 2013

Nuclear quantum effects induce metallization of dense solid molecular hydrogen journal, November 2017

Hexagonal structure of phase III of solid hydrogen journal, October 2016

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Phase Transitions in BaTi O 3 from First Principles journal, September 1994

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal, June 2006

Self‐consistent field energies and wavefunctions for coupled oscillators journal, January 1978

Continuum variational and diffusion quantum Monte Carlo calculations journal, December 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Metallic Hydrogen: A High-Temperature Superconductor?
journal, December 1968

Structure of phase III of solid hydrogen
journal, May 2007

Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
journal, April 2013

Lattice instabilities in metallic elements
journal, June 2012

Identification of high-pressure phases III and IV in hydrogen: Simulating Raman spectra using molecular dynamics
journal, May 2013

Evidence for a new phase of dense hydrogen above 325 gigapascals
journal, January 2016

Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory
journal, March 2008

Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: Application to platinum and palladium hydrides
journal, February 2014

The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties
journal, April 1994

The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties
journal, April 1994

Studies in Molecular Dynamics. I. General Method
journal, August 1959

Quantum Monte Carlo simulations of solids
journal, January 2001

Erratum: Density functional theory study of phase IV of solid hydrogen [Phys. Rev. B 85 , 214114 (2012)]
journal, August 2012

Ab initio random structure searching
journal, January 2011

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

The solid molecular hydrogens in the condensed phase: Fundamentals and static properties
journal, April 1980

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journal, August 1988

Crystal structure prediction via particle-swarm optimization
journal, September 2010

Comment on “Observation of the Wigner-Huntington transition to metallic hydrogen”
journal, August 2017

Hydrogen at extreme pressures (Review Article)
journal, May 2013

The properties of hydrogen and helium under extreme conditions
journal, November 2012

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
journal, February 2011

On the Possibility of a Metallic Modification of Hydrogen
journal, December 1935

Towards a predictive first-principles description of solid molecular hydrogen with density functional theory
journal, May 2013

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo
journal, May 2014

Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
journal, November 2015

Conductive dense hydrogen
journal, November 2011

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
journal, July 2015

New Low-Temperature Phase of Molecular Deuterium at Ultrahigh Pressure
journal, July 1981

Density functional theory study of phase IV of solid hydrogen
journal, June 2012

Dissociation of High-Pressure Solid Molecular Hydrogen: A Quantum Monte Carlo and Anharmonic Vibrational Study
journal, April 2014

Comment on “Observation of the Wigner-Huntington transition to metallic hydrogen”
journal, August 2017

Fast free-energy calculations for unstable high-temperature phases
journal, August 2012

Mixed Molecular and Atomic Phase of Dense Hydrogen
journal, March 2012

Molecular to Atomic Phase Transition in Hydrogen under High Pressure
journal, March 2015

Lattice dynamics of anharmonic solids from first principles
journal, November 2011

Fate of density functional theory in the study of high-pressure solid hydrogen
journal, July 2013

Room-temperature structures of solid hydrogen at high pressures
journal, August 2012

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990

Observation of the Wigner-Huntington transition to metallic hydrogen
journal, January 2017

High-temperature superconductivity in atomic metallic hydrogen
journal, October 2011

High-Pressure Phases of Silane
journal, July 2006

Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001

Proton tunneling in phase IV of hydrogen and deuterium
journal, December 2012

Quantum Monte Carlo study of high pressure solid molecular hydrogen
journal, November 2013

Nuclear quantum effects induce metallization of dense solid molecular hydrogen
journal, November 2017

Hexagonal structure of phase III of solid hydrogen
journal, October 2016

Electronic excitations and metallization of dense solid hydrogen
journal, July 2013

Phase Transitions in BaTi $O_{3}$ from First Principles
journal, September 1994

Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
journal, June 2006

Self‐consistent field energies and wavefunctions for coupled oscillators
journal, January 1978

Continuum variational and diffusion quantum Monte Carlo calculations
journal, December 2009