期刊
PHYSICAL REVIEW LETTERS
卷 114, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.114.157004
关键词
-
资金
- Agence Nationale de la Recherche [ANR-13-IS10-0003-01]
- Department of Education, Language Policy, and Culture of the Basque Government [BFI-2011-65]
- Spanish Ministry of Economy and Competitiveness [FIS2013-48286-C2-2-P]
- Cambridge Commonwealth Trust
- EPSRC (UK)
- National Natural Science Foundation of China [11204111, 11404148]
- Natural Science Foundation of China [11274136]
- Changjiang Scholars Program of China
- EPSRC [EP/F037163/2, EP/J017639/1, EP/G007489/2, EP/K014560/1, EP/F032773/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/G007489/2, EP/J017639/1, EP/F032773/1, EP/F037163/2, EP/K014560/1] Funding Source: researchfish
We use first-principles calculations to study structural, vibrational, and superconducting properties of H2S at pressures P >= 200 GPa. The inclusion of zero-point energy leads to two different possible dissociations of H2S, namely 3H(2)S -> 2H(3)S -> S and 5H(2)S -> 3H(3)S + 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 electronphonon interaction (lambda approximate to 2.64 at 200 GPa) and T-c. 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% (lambda approximate to 1.84 at 200 GPa). Moreover, while at the harmonic level T-c decreases with increasing pressure, the inclusion of anharmonicity leads to a T-c that is almost independent of pressure. High-pressure hydrogen sulfide is a strongly anharmonic superconductor.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据