4.5 Article

A first-principles study of theoretical superconductivity on RbH by doping without applied pressure

期刊

JOURNAL OF PHYSICS-CONDENSED MATTER
卷 34, 期 47, 页码 -

出版社

IOP Publishing Ltd
DOI: 10.1088/1361-648X/ac965e

关键词

superconductivity; electron-phonon coupling; DFT; DFPT; virtual crystal approximation

资金

  1. Consejo Nacional de Ciencia y Tecnologia (CONACyT, Mexico) [FOP16-2021-01-320399]

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By electron-doping and constructing solid-solution, the physical properties of alkali-metal hydride can be modified, resulting in metallization and superconductivity.
The structural, electronic, lattice dynamics, electron-phonon (el-ph) coupling, and superconducting (SC) properties of the alkali-metal hydride RbH, metallized through electron-doping by the construction of the solid-solution Rb 1-x x H, are systematically analyzed as a function of Sr-content within the framework of density functional perturbation and Migdal-Eliashberg theories, taking into account the effect of zero-point energy contribution by the quasi-harmonic approximation. For the entire studied range of Sr-content, steady increments of the el-ph coupling constant and the SC critical temperature are found with progressive alkaline-earth metal content through electron-doping, reaching the values of lambda = 1.92 and Tc=51.3(66.1) mu*

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