期刊
ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
卷 70, 期 -, 页码 104-111出版社
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2053229613028337
关键词
computational materials discovery; high-temperature superconductors; lithium hydrides; lithium-doped hydrogen; high-pressure studies
资金
- National Natural Science Foundation of China [10874054, 91022029, 11025418]
- National High-Tech ICF Committee in China
- Research Fund from the Laboratory of Science and Technology on Surface Physics and Chemistry [SPC201103]
The high-pressure lattice dynamics and superconductivity of newly proposed lithium hydrides (LiH2, LiH6 and LiH8) have been extensively studied using density functional theory. The application of the Allen-Dynes modified McMillan equation and electron-phonon coupling calculations show that LiH6 and LiH8 are superconductors with critical temperatures (T-c) of 38 K at 150 GPa for LiH6 and 31 K at 100 GPa for LiH8, while LiH2 is not a superconductor. The T-c of LiH6 increases rapidly with pressure and reaches 82 K at 300 GPa due to enhancement of the electron-phonon coupling and the increased density of states at the Fermi level, while the T-c of LiH8 remains almost constant.
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