1. | Querales-Flores J.D.♦, Aquado-Puente P.♦, Dangić Đ.♦, Cao J.♦, Chudziński P., Todorov T.N.♦, Grüning M.♦, Fahy S.♦, Savić I.♦, Towards temperature-induced topological phase transition in SnTe: a first-principles study, Physical Review B, ISSN: 2469-9969, DOI: 10.1103/PhysRevB.101.235206, Vol.101, pp.235206-1-10, 2020Abstract: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 behawior with temperature. These effects should have important implications on bulk electronic and thermoelectric transport in SnTe and other topological insulators. Affiliations:Querales-Flores J.D. | - | other affiliation | Aquado-Puente P. | - | Queen’s University Belfast (IE) | Dangić Đ. | - | other affiliation | Cao J. | - | other affiliation | Chudziński P. | - | IPPT PAN | Todorov T.N. | - | Queen’s University Belfast (IE) | Grüning M. | - | Queen’s University Belfast (IE) | Fahy S. | - | other affiliation | Savić I. | - | other affiliation |
| |