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 G${}_0$W${}_0$ 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.

References in corpus (8)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• BoltzTraP. A code for calculating band-structure dependent quantities
• Topological Insulators with Inversion Symmetry
• Many-body perturbation theory calculations using the yambo code
• Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations
• Topological surface states on Bi(111) based on empirical tight-binding calculations
• $GW$ study of pressure-induced topological insulator transition in group IV-tellurides

Cited by in corpus (3)

• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• $Z_2$ topology of bismuth
• Electronic properties of bismuth nanostructures