Open Access
Physical Review Letters, volume 114, issue 15, publication number 157004
High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.
Errea Ion
1, 2
,
Calandra Matteo
3
,
Pickard C. J.
4
,
PICKARD CHRIS J.
4
,
Nelson Joseph
5
,
Needs Richard J.
5
,
Needs R. J.
5
,
Li Yinwei
6
,
Liu Hanyu
7
,
Zhang Yunwei
8
,
Ma Yan-Ming
8
,
Ma Yanming
8
,
Mauri Francesco
3
5
Theory of Condensed Matter Group, Cavendish Laboratory, J.J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom
|
7
Department of Physics and Engineering Physics, University of Saskatchewan, Saskatchewan S7N 5E2, Canada
|
Publication type: Journal Article
Publication date: 2015-04-16
Journal:
Physical Review Letters
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 8.6
ISSN: 00319007, 10797114
General Physics and Astronomy
Abstract
We use first-principles calculations to study structural, vibrational, and superconducting properties of H_{2}S at pressures P≥200 GPa. The inclusion of zero-point energy leads to two different possible dissociations of H2S, namely 3H2S→2H3S+S and 5H2S→3H3S+HS2, where both H3S and HS2 are metallic. For H3S, we perform nonperturbative calculations of anharmonic effects within the self-consistent harmonic approximation and show that the harmonic approximation strongly overestimates the electron-phonon interaction (λ≈2.64 at 200 GPa) and Tc. Anharmonicity hardens H─S bond-stretching modes and softens H─S bond-bending modes. As a result, the electron-phonon coupling is suppressed by 30% (λ≈1.84 at 200 GPa). Moreover, while at the harmonic level Tc decreases with increasing pressure, the inclusion of anharmonicity leads to a Tc that is almost independent of pressure. High-pressure hydrogen sulfide is a strongly anharmonic superconductor.
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Errea I. et al. High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor. // Physical Review Letters. 2015. Vol. 114. No. 15. 157004
GOST all authors (up to 50)
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Errea I., Calandra M., PICKARD C. J., Pickard C. J., Nelson J., Needs R. J., Needs R. J., Li Y., Liu H., Zhang Y., Ma Y., Ma Y., Mauri F. High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor. // Physical Review Letters. 2015. Vol. 114. No. 15. 157004
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TY - JOUR
DO - 10.1103/PhysRevLett.114.157004
UR - https://doi.org/10.1103%2FPhysRevLett.114.157004
TI - High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.
T2 - Physical Review Letters
AU - Errea, Ion
AU - Calandra, Matteo
AU - PICKARD, CHRIS J.
AU - Nelson, Joseph
AU - Needs, Richard J.
AU - Li, Yinwei
AU - Liu, Hanyu
AU - Zhang, Yunwei
AU - Ma, Yanming
AU - Mauri, Francesco
AU - Pickard, C. J.
AU - Needs, R. J.
AU - Ma, Yan-Ming
PY - 2015
DA - 2015/04/16 00:00:00
PB - American Physical Society (APS)
IS - 15
VL - 114
SN - 0031-9007
SN - 1079-7114
ER -
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@article{2015_Errea
author = {Ion Errea and Matteo Calandra and CHRIS J. PICKARD and Joseph Nelson and Richard J. Needs and Yinwei Li and Hanyu Liu and Yunwei Zhang and Yanming Ma and Francesco Mauri and C. J. Pickard and R. J. Needs and Yan-Ming Ma},
title = {High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.},
journal = {Physical Review Letters},
year = {2015},
volume = {114},
publisher = {American Physical Society (APS)},
month = {apr},
url = {https://doi.org/10.1103%2FPhysRevLett.114.157004},
number = {15},
doi = {10.1103/PhysRevLett.114.157004}
}