Dissociation products and structures of solid H2S at strong compression

Li, Yinwei; Wang, Lin; Liu, Hanyu; Zhang, Yunwei; Hao, Jian; Pickard, Chris J.; Nelson, Joseph R.; Needs, Richard J.; Li, Wentao; Huang, Yanwei; Errea, Ion; Calandra, Matteo; Mauri, Francesco; Ma, Yanming

doi:10.1103/PhysRevB.93.020103

Title: Dissociation products and structures of solid $H_{2} S$ at strong compression

Journal Article · Mon Jan 11 00:00:00 EST 2016 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.93.020103· OSTI ID:1387308

Li, Yinwei ^[1]; Wang, Lin ^[2]; Liu, Hanyu ^[3]; Zhang, Yunwei ^[4]; Hao, Jian ^[1]; Pickard, Chris J. ^[5]; Nelson, Joseph R. ^[6]; Needs, Richard J. ^[6]; Li, Wentao ^[7]; Huang, Yanwei ^[7]; Errea, Ion ^[8]; Calandra, Matteo ^[9]; Mauri, Francesco ^[9]; Ma, Yanming ^[4]

Jiangsu Normal Univ., Xuzhou (China)
Center for High Pressure Science and Technology Advanced Research, Shanghai (China); Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials; Carnegie Inst. of Washington, Washington D.C. (United States)
Jilin Univ., Changchun (China). State Key Lab. of Superhard Materials
Univ. of Cambridge (United Kingdom)
Cavendish Lab., Cambridge (United Kingdom)
Center for High Pressure Science and Technology Advanced Research, Shanghai (China)
Donostia International Physics Center (DIPC), Gipuzkoa (Spain); Univ. of the Basque Country, Donostia (Spain)
Sorbonne Univ., Paris (France)

Hydrogen sulfides have recently received a great deal of interest due to the record high superconducting temperatures of up to 203 K observed on strong compression of dihydrogen sulfide ( $H_{2} S$ ). A joint theoretical and experimental study is presented in this paper in which decomposition products and structures of compressed $H_{2} S$ are characterized, and their superconducting properties are calculated. In addition to the experimentally known $H_{2} S$ and $H_{3} S$ phases, our first-principles structure searches have identified several energetically competitive stoichiometries that have not been reported previously: $H_{2} S_{3}, H_{3} S_{2}, {HS}_{2}$ , and $H_{4} S_{3}$ . In particular, $H_{4} S_{3}$ is predicted to be thermodynamically stable within a large pressure range of 25–113 GPa. High-pressure x-ray diffraction measurements confirm the presence of $H_{3} S$ and $H_{4} S_{3}$ through decomposition of $H_{2} S$ that emerges at 27 GPa and coexists with residual $H_{2} S$ , at least up to the highest pressure of 140 GPa studied in our experiments. Electron-phonon coupling calculations show that $H_{4} S_{3}$ has a small $T_{c}$ of below 2 K, and that $H_{2} S$ is mainly responsible for the observed superconductivity of samples prepared at low temperature ( $< 100$ K).

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Energy Frontier Research in Extreme Environments (EFree)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); National Natural Science Foundation of China (NSFC); Engineering and Physical Sciences Research Council (EPSRC); Spanish Ministry of Economy and Competitiveness; Agence nationale de la recherche (ANR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001057; 11204111; 11404148; 11274136; 11534003; EP/J017639/1; FIS2013-48286-C2-2-P; ANR-13-IS10-0003-01; NA-0002006; SC-0001057

OSTI ID:: 1387308

Alternate ID(s):: OSTI ID: 1234300

Journal Information:: Physical Review B, Vol. 93, Issue 2; Related Information: EFree partners with Carnegie Institution of Washington (lead); California Institute of Technology; Colorado School of Mines; Cornell University; Lehigh University; Pennsylvania State University; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 111 works

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Title: Dissociation products and structures of solid H 2 S at strong compression

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Title: Dissociation products and structures of solid $H_{2} S$ at strong compression