High-pressure crystal structures and superconductivity of Stannane (SnH4)

被引：171

作者：

Gao, Guoying ^{[1
]}

Oganov, Artem R. ^{[2
,3
,4
]}

Li, Peifang ^{[1
]}

Li, Zhenwei ^{[1
]}

Wang, Hui ^{[1
]}

Cui, Tian ^{[1
]}

Ma, Yanming ^{[1
]}

Bergara, Aitor ^{[5
,6
,7
]}

Lyakhov, Andriy O. ^{[2
,3
]}

Iitaka, Toshiaki ^{[8
]}

Zou, Guangtian ^{[1
]}

机构：

[1] Jilin Univ, Natl Lab Superhard Mat, Changchun 130012, Peoples R China

[2] SUNY Stony Brook, Dept Geosci, Dept Phys & Astron, Stony Brook, NY 11794 USA

[3] SUNY Stony Brook, New York Ctr Computat Sci, Stony Brook, NY 11794 USA

[4] Moscow MV Lomonosov State Univ, Dept Geol, Moscow 119992, Russia

[5] Euskal Herriko Unibertsitatea, Zientzia Teknol Fak, Bilbao 48080, Basque Country, Spain

[6] DIPC, Donostia San Sebastian 20018, Basque Country, Spain

[7] Univ Pais Vasco Euskal Herriko Unibertsitatea CSI, Ctr Fis Mat, Consejo Super Invest Cient, E-20080 Donostia San Sebastian, Basque Country, Spain

[8] RIKEN, Computat Astrophys Lab, Wako, Saitama 3510198, Japan

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2010年 / 107卷 / 04期

关键词：

hydrogen-rich compounds; metallization; electron-phonon coupling; SOLID HYDROGEN; INDUCED METALLIZATION; PHASE; TEMPERATURE; PREDICTION; LITHIUM; GPA;

D O I：

10.1073/pnas.0908342107

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

There is great interest in the exploration of hydrogen-rich compounds upon strong compression where they can become superconductors. Stannane (SnH4) has been proposed to be a potential high-temperature superconductor under pressure, but its high-pressure crystal structures, fundamental for the understanding of superconductivity, remain unsolved. Using an ab initio evolutionary algorithm for crystal structure prediction, we propose the existence of two unique high-pressure metallic phases having space groups Ama2 and P6(3)/mmc, which both contain hexagonal layers of Sn atoms and semimolecular (perhydride) H-2 units. Enthalpy calculations reveal that the Ama2 and P6(3)/mmc structures are stable at 96-180 GPa and above 180 GPa, respectively, while below 96 GPa SnH4 is unstable with respect to elemental decomposition. The application of the Allen-Dynes modified McMillan equation reveals high superconducting temperatures of 15-22 K for the Ama2 phase at 120 GPa and 52-62 K for the P6(3)/mmc phase at 200 GPa.

引用

页码：1317 / 1320

页数：4

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