期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 105, 期 43, 页码 16454-16459出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.0804148105
关键词
hydrogen-rich; metallization
资金
- Swedish Foundation for International Cooperation in Research and Higher Education
- Swedish Research Council
- Futura Foundation
- Goran Gustafsson Stiftelse
- Wenner-Gren Stiftelserna
- Agence Nationale de Recherches [ANR-06-NANO-053-01, ANR-06-NANO-053-02]
Metallization of pure solid hydrogen is of great interest, not least because it could lead to high-temperature superconductivity, but it continues to be an elusive goal because of great experimental challenges. Hydrogen-rich materials, in particular, CH4, SiH4, and GeH4, provide an opportunity to study related phenomena at experimentally achievable pressures, and they too are expected to be high-temperature superconductors. Recently, the emergence of a metallic phase has been observed in silane for pressures just above 60 GPa. However, some uncertainty exists about the crystal structure of the discovered metallic phase. Here, we show by way of elimination, that a single structure that possesses all of the required characteristics of the experimentally observed metallic phase of silane from a pool of plausible candidates can be identified. Our density functional theory and GW calculations show that a structure with space group P4/nbm is metallic at pressures > 60 GPa. Based on phonon calculations, we furthermore demonstrate that the P4/nbm structure is dynamically stable at > 43 GPa and becomes the ground state at 97 GPa when zero-point energy contributions are considered. These findings could lead the way for further theoretical analysis of metallic phases of hydrogen-rich materials and stimulate experimental studies.
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