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arXiv · 1810.01113

Superconductivity of $LaH_{10}$ and $LaH_{16}$ polyhydrides

Ivan A. Kruglov·Dmitrii V. Semenok·Hao Song·Radosław Szczęśniak·Izabela A. Wrona·Ryosuke Akashi·M. Mahdi Davari Esfahani·Defang Duan·Tian Cui·Alexander G. Kvashnin·Artem R. Oganov
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Abstract

We explore high-pressure phase stability and superconductivity of lanthanum hydrides $LaH_m$ (m=4-11,16). We predict stability of a hitherto unreported polyhydride $P6/mmm$-$LaH_{16}$ at pressures above 150 GPa; at 200 GPa its predicted superconducting $T_C$ is 156 K, critical field $μ_0$$H_C$(0) ~ 35 T and superconducting gap is up to 35 meV. We revisit superconductivity of the recently discovered $LaH_{10}$ and find its $T_C$ to be up to 259 K (170 GPa) from solving the Eliashberg equation and 271 K from solving the gap equation in SCDFT which also allowed us to compute the Coulomb pseudopotential $μ^*$ for $LaH_{10}$ and $LaH_{16}$. Presence of several polymorph modifications of LaH10 may explain the variety in the experimentally measured $T_C$ values for $LaH_{10}$ [1,2]

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Ivan A. Kruglov, Dmitrii V. Semenok, Hao Song, Radosław Szczęśniak, Izabela A. Wrona, Ryosuke Akashi, M. Mahdi Davari Esfahani, Defang Duan, Tian Cui, Alexander G. Kvashnin, Artem R. Oganov. 2020-02-03. Superconductivity of $LaH_{10}$ and $LaH_{16}$ polyhydrides. https://doi.org/10.1103/physrevb.101.024508

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