@article{10902/31635,
year = {2020},
month = {6},
url = {https://hdl.handle.net/10902/31635},
abstract = {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.},
organization = {This work is supported by Science Foundation Ireland and the Department for the Economy Northern Ireland Investigators Programme under Grant No. 15/IA/3160. I.S. also acknowledges support from Science Foundation Ireland and the European Regional Development Fund under Grant No. 13/RC/2077.},
publisher = {American Physical Society},
publisher = {Physical Review B, 2020, 101(23), 235206},
title = {Towards temperature-induced topological phase transition in SnTe: a first-principles study},
author = {Querales-Flores, José D. and Aguado Puente, Pablo and Dangic, Dorde and Cao, Jiang and Chudzinski, Piotr and Todorov, Tchavdar N. and Grüning, Myrta and Fahy, Stephen and Savic, Ivana},
}