Superconductivity of lithium‐doped hydrogen under high pressure

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.