Berlin 2018 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 27: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials III (joint session O/MM/DS/TT/CPP)

CPP 27.5: Talk

Tuesday, March 13, 2018, 12:30–13:00, HL 001

Temperature effects in spin-orbit physics from first principles — •Bartomeu Monserrat — University of Cambridge, UK — Rutgers University, USA

The spin-orbit interaction drives a number of physical phenomena, including the band inversion in topological insulators and the spin splitting of electronic bands in inversion asymmetric crystals. In this work, we study the effects of finite temperature on such spin-orbit physics, including both thermal expansion and electron-phonon coupling effects [PRB 92, 184301 (2015)].

First, we describe the temperature dependence of the inverted gap in topological insulators. We find that increasing temperature reduces the topological gap in the Bi2Se3 family of materials, and we predict a temperature-induced topological phase transition in Sb2Se3 [PRL 117, 226801 (2016)].

Second, we study the temperature dependence of the spin splitting of electronic bands in both inversion symmetric and asymmetric crystals. We predict a dynamical spin splitting in centrosymmetric crystals and characterise the associated phenomenology in the cubic perovskite CsPbCl3 [arXiv:1711.06274]. In inversion asymmetric crystals, exemplified by the bismuth tellurohalides, we find that increasing temperature suppresses the static spin splitting arising from the Rashba effect [PRM 1, 054201 (2017)].