Home > Research > Publications & Outputs > Structure and metallicity of phase V of hydrogen

Research

Associated organisational unit

Electronic data

  • 1806.03025

    Accepted author manuscript, 6.28 MB, PDF document

    Available under license: CC BY: Creative Commons Attribution 4.0 International License

Links

Text available via DOI:

View graph of relations

Structure and metallicity of phase V of hydrogen

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Published

Standard

Structure and metallicity of phase V of hydrogen. / Monserrat, Bartomeu; Drummond, Neil David; Dalladay-Simpson, Philip et al.
In: Physical review letters, Vol. 120, No. 25, 255701, 18.06.2018.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Monserrat, B, Drummond, ND, Dalladay-Simpson, P, Howie, R, Lopez Rios, P, Gregoryanz, E, Pickard, CJ & Needs, R 2018, 'Structure and metallicity of phase V of hydrogen', Physical review letters, vol. 120, no. 25, 255701. https://doi.org/10.1103/PhysRevLett.120.255701

APA

Monserrat, B., Drummond, N. D., Dalladay-Simpson, P., Howie, R., Lopez Rios, P., Gregoryanz, E., Pickard, C. J., & Needs, R. (2018). Structure and metallicity of phase V of hydrogen. Physical review letters, 120(25), Article 255701. https://doi.org/10.1103/PhysRevLett.120.255701

Vancouver

Monserrat B, Drummond ND, Dalladay-Simpson P, Howie R, Lopez Rios P, Gregoryanz E et al. Structure and metallicity of phase V of hydrogen. Physical review letters. 2018 Jun 18;120(25):255701. doi: 10.1103/PhysRevLett.120.255701

Author

Monserrat, Bartomeu ; Drummond, Neil David ; Dalladay-Simpson, Philip et al. / Structure and metallicity of phase V of hydrogen. In: Physical review letters. 2018 ; Vol. 120, No. 25.

Bibtex

@article{72673ddfc38449c7bbabafb679b450de,
title = "Structure and metallicity of phase V of hydrogen",
abstract = "A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of pressure shows decreasing Raman activity and darkening of the sample, which suggests band-gap closure and impending molecular dissociation, but no definite conclusions could be reached. Furthermore, the available data is insufficient to determine the structure of phase V, which remains unknown. Introducing saddle-point ab initio random structure searching (sp-AIRSS), we find several new structural candidates of hydrogen which could describe the observed properties of phase V. We investigate hydrogen metallisation in the proposed candidate structures, and demonstrate that smaller band gaps are associated with longer bond lengths. We conclude that phase V is a stepping stone towards metallisation.",
author = "Bartomeu Monserrat and Drummond, {Neil David} and Philip Dalladay-Simpson and Ross Howie and {Lopez Rios}, Pablo and Eugene Gregoryanz and Pickard, {C. J.} and Richard Needs",
year = "2018",
month = jun,
day = "18",
doi = "10.1103/PhysRevLett.120.255701",
language = "English",
volume = "120",
journal = "Physical review letters",
issn = "1079-7114",
publisher = "American Physical Society",
number = "25",

}

RIS

TY - JOUR

T1 - Structure and metallicity of phase V of hydrogen

AU - Monserrat, Bartomeu

AU - Drummond, Neil David

AU - Dalladay-Simpson, Philip

AU - Howie, Ross

AU - Lopez Rios, Pablo

AU - Gregoryanz, Eugene

AU - Pickard, C. J.

AU - Needs, Richard

PY - 2018/6/18

Y1 - 2018/6/18

N2 - A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of pressure shows decreasing Raman activity and darkening of the sample, which suggests band-gap closure and impending molecular dissociation, but no definite conclusions could be reached. Furthermore, the available data is insufficient to determine the structure of phase V, which remains unknown. Introducing saddle-point ab initio random structure searching (sp-AIRSS), we find several new structural candidates of hydrogen which could describe the observed properties of phase V. We investigate hydrogen metallisation in the proposed candidate structures, and demonstrate that smaller band gaps are associated with longer bond lengths. We conclude that phase V is a stepping stone towards metallisation.

AB - A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of pressure shows decreasing Raman activity and darkening of the sample, which suggests band-gap closure and impending molecular dissociation, but no definite conclusions could be reached. Furthermore, the available data is insufficient to determine the structure of phase V, which remains unknown. Introducing saddle-point ab initio random structure searching (sp-AIRSS), we find several new structural candidates of hydrogen which could describe the observed properties of phase V. We investigate hydrogen metallisation in the proposed candidate structures, and demonstrate that smaller band gaps are associated with longer bond lengths. We conclude that phase V is a stepping stone towards metallisation.

U2 - 10.1103/PhysRevLett.120.255701

DO - 10.1103/PhysRevLett.120.255701

M3 - Journal article

VL - 120

JO - Physical review letters

JF - Physical review letters

SN - 1079-7114

IS - 25

M1 - 255701

ER -