Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 107, Issue 4, Pages 1317-1320Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0908342107
Keywords
hydrogen-rich compounds; metallization; electron-phonon coupling
Categories
Funding
- China 973 Program [2005CB724400]
- Natural Science Allied Foundation of China [10676011]
- Program for 2005 New Century Excellent Talents in University
- Cheung Kong Scholars Program of China
- Graduate Innovation Fund of Jilin University [20092004]
- Stony Brook Research Foundation
- Intel Corp.
- Spanish Ministry of Education [BFM2003-04428, BES-2005-8057]
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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.
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