Effect of strain and many-body corrections on the band inversions and topology of bismuth

Abstract

The electronic band structure of Bi is calculated using state of the art electronic structure methods, including density functional theory and G0W0 quasiparticle approximations. The delicate ordering of states at the L point of the Brillouin zone, which determines the topological character of the electronic bands, is investigated in detail. The effect on the bands of strain, changing the structural parameters of the rhombohedral crystal structure, is shown to be important in determining this ordering and the resulting topological character.