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Superconductivity of lithium‐doped hydrogen under high pressure
Author(s) -
Xie Yu,
Li Quan,
Oganov Artem R.,
Wang Hui
Publication year - 2014
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229613028337
Subject(s) - superconductivity , condensed matter physics , doping , lithium (medication) , hydrogen , density functional theory , fermi level , coupling constant , density of states , phonon , electron , materials science , physics , chemistry , quantum mechanics , medicine , endocrinology
The high‐pressure lattice dynamics and superconductivity of newly proposed lithium hydrides (LiH 2 , LiH 6 and LiH 8 ) have been extensively studied using density functional theory. The application of the Allen–Dynes modified McMillan equation and electron–phonon coupling calculations show that LiH 6 and LiH 8 are superconductors with critical temperatures ( T c ) of 38 K at 150 GPa for LiH 6 and 31 K at 100 GPa for LiH 8 , while LiH 2 is not a superconductor. The T c of LiH 6 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 LiH 8 remains almost constant.