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

José Querales-Flores, Pablo Aguado Puente, Dorde Dangic, Jiang Cao, Piotr Chudzinski, Tchavdar Todorov, Myrta Grüning, Stephen Fahy, Ivana Savic*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)
226 Downloads (Pure)


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.
Original languageEnglish
Article number235206
JournalPhysical Review B - Condensed Matter and Materials Physics
Publication statusPublished - 22 Jun 2020


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