Towards temperature-induced topological phase transition in SnTe: A first-principles study

Article

关键词: HIGH THERMOELECTRIC PERFORMANCE;    CRYSTALLINE INSULATOR;    BAND-STRUCTURE;    DIRECT-GAP;    DEPENDENCE;    CONSTANT;    DYNAMICS;    SI;   

DOI  :  10.1103/PhysRevB.101.235206

来源: SCIE

【 摘 要 】

The temperature renormalization of the bulk band structure of a topological crystalline insulator, SnTe, is calculated using first-principles methods. We explicitly include the effect of thermal-expansion-induced modification of electronic states and their band inversion on electron-phonon interaction. We show that the direct gap decreases with temperature, as both thermal expansion and electron-phonon interaction drive SnTe towards the phase transition to a topologically trivial phase as temperature increases. The band gap renormalization due to electron-phonon interaction exhibits a nonlinear dependence on temperature as the material approaches the phase transition, while the lifetimes of the conduction band states near the band edge show a nonmonotonic behavior with temperature. These effects should have important implications on bulk electronic and thermoelectric transport in SnTe and other topological insulators.

【 授权许可】

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