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 (23)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Topological Insulators
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• BoltzTraP. A code for calculating band-structure dependent quantities
• Topological Insulators in Three Dimensions
• Topological Insulators with Inversion Symmetry
• Optimized norm-conserving Vanderbilt pseudopotentials
• BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients
• Optimization Algorithm for the Generation of ONCV Pseudopotentials
• Yambo: an \textit{ab initio} tool for excited state calculations
• Catalogue of Topological Electronic Materials
• Higher-Order Topology in Bismuth
• Towards ideal topological materials: Comprehensive database searches using symmetry indicators
• Many-body perturbation theory calculations using the yambo code
• Stable nontrivial Z2 topology in ultrathin Bi (111) films: a first-principles study
• Confinement-induced Berry phase and helicity-dependent photocurrents
• Quantum spin Hall effect in three dimensional materials: Lattice computation of Z${}_2$ topological invariants and its application to Bi and Sb
• Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations
• Proving Nontrivial Topology of Pure Bismuth by Quantum Confinement
• Non-trivial Surface-band Dispersion on Bi(111)
• Topological surface states on Bi(111) based on empirical tight-binding calculations
• First-principles study of electric-field-induced topological phase transition in one-bilayer Bi(111)
• $GW$ 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