Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides

Abstract

We study the temperature dependence of the Rashba-split bands in the bismuth tellurohalides BiTeX (X=I,Br,Cl) from first principles. We find that increasing temperature reduces the Rashba splitting, with the largest effect observed in BiTeI with a reduction of the Rashba parameter of 40% when temperature increases from 0 to 300 K. These results highlight the inadequacy of previous interpretations of the observed Rashba splitting in terms of static-lattice calculations alone. Notably, we find the opposite trend, a strengthening of the Rashba splitting with rising temperature, in the pressure-stabilized topological-insulator phase of BiTeI. We propose that the opposite trends with temperature on either side of the topological phase transition could be an experimental signature for identifying it. The predicted temperature dependence is consistent with optical conductivity measurements, and should also be observable using photoemission spectroscopy, which could provide further insights into the nature of spin splitting and topology in the bismuth tellurohalides.