Rashba split surface states in BiTeBr

Abstract

Within density functional theory, we study the bulk band structure and surface states of BiTeBr. We consider both ordered and disordered phases, which differ in atomic order in the Te–Br sublattice. On the basis of relativistic ab initio calculations, we show that the ordered BiTeBr is energetically preferable as compared with the disordered one. We demonstrate that both Te- and Br-terminated surfaces of the ordered BiTeBr hold surface states with a giant spin–orbit splitting. The Te-terminated surface-state spin splitting has Rashba-type behavior with the coupling parameter α _R ∼ 2 eVÅ.