Potential high-T-c superconductivity in CaYH12 under pressure

Article

关键词: ELECTRON LOCALIZATION;    METALLIC HYDROGEN;    CRYSTAL-STRUCTURE;    SOLID HYDROGEN;    TEMPERATURE;    PHASE;    HYDRIDE;    PREDICTION;    COHP;   

DOI  :  10.1103/PhysRevB.99.100505

来源: SCIE

【 摘 要 】

The high-pressure phases and superconductivity of CaYH12 have been explored by using a particle swarm optimization structure prediction methodology in combination with first-principles calculations. Our results show that CaYH12 becomes stable with a cubic Fd (3) over barm structure above 170 GPa, where metal atoms form body-centered-cubic (bcc) lattices and hydrogens occupy all the tetrahedral interstices of these bcc lattices, completing sodalitelike cages. The electron-phonon coupling calculations indicate that the Fd (3) over barm structure is a potential high-temperature superconductor, with a calculated T-c of 258 K at 200 GPa. Our current study provides a possibility for searching new high-T-c superconductors in ternary hydrides.

【 授权许可】

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