Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations

Abstract

We present quasiparticle self-consistent GW (QSGW) calculations of semimetallic bulk Bi. We go beyond the conventional QSGW method by including the spin-orbit coupling throughout the self-consistency cycle. This approach improves the description of the electron and the hole pockets considerably with respect to standard density functional theory (DFT), leading to excellent agreement with experiment. We employ this relativistic QSGW approach to conduct a study of the semimetal-to-semiconductor and the trivial-to-topological transitions that Bi experiences under strain. DFT predicts that an unphysically large strain is needed for such transitions. We show, by means of the relativistic QSGW description of the electronic structure, that an in-plane tensile strain of only 0.3% and a compressive strain of 0.4% are sufficient to cause the semimetal-to-semiconductor and the trivial-to-topological phase transitions, respectively. Thus, the required strain moves into a regime that is likely to be realizable in experiment, which opens up the possibility to explore bulklike topological behavior of pure Bi.

References in corpus (20)

• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Topological Insulators in Three Dimensions
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• A topological Dirac insulator in a quantum spin Hall phase : Experimental observation of first strong topological insulator
• First direct observation of Spin-textures in Topological Insulators : Spin-resolved ARPES as a probe of topological quantum spin Hall effect and Berry's phase
• Topological Surface States Protected From Backscattering by Chiral Spin Texture
• Quasiparticle Self-Consistent GW Theory
• Surface States of the Topological Insulator Bi_{1-x}Sb_x
• Strong spin-orbit splitting on Bi surfaces
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Stable nontrivial Z2 topology in ultrathin Bi (111) films: a first-principles study
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• Quasiparticle Effects in the Bulk and Surface-State Bands of Bi2Se3 and Bi2Te3 Topological Insulators
• Bi(111) thin film with insulating interior but metallic surfaces
• Theoretical investigation of the evolution of the topological phase of Bi${}_2$Se${}_3$ under mechanical strain
• Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
• Non-trivial Surface-band Dispersion on Bi(111)
• Elimination of the linearization error and improved basis-set convergence within the FLAPW method

Cited by in corpus (27)

• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• 103-Compound Band Structure Benchmark of Post-SCF Spin-Orbit Coupling Treatments in Density-Functional Theory
• Proving Nontrivial Topology of Pure Bismuth by Quantum Confinement
• Resolving the Topological Classification of Bismuth with Topological Defects
• Topologically Nontrivial Bismuth(111) Thin Films Grown on Bi2Te3
• Relativistic Self-Consistent $GW$: Exact Two-Component Formalism with One-Electron Approximation for Solids
• Relativistic correction scheme for core-level binding energies from $GW$
• Controlling the growth of Bi(110) and Bi(111) films on an insulating substrate
• Topological surface states on Bi(111) based on empirical tight-binding calculations
• Tuning spin-charge interconversion with quantum confinement in ultrathin Bi/Ge(111) films
• $Z_2$ topology of bismuth
• Electronic properties of bismuth nanostructures
• Bulk and surface electronic structure of Bi${}_4$Te${}_3$ from $GW$ calculations and photoemission experiments
• Coherent energy exchange between carriers and phonons in Peierls-distorted bismuth unveiled by broadband XUV pulses
• Effect of strain and many-body corrections on the band inversions and topology of bismuth
• Analytical Solutions for the Surface States of Bi${}_{1-x}$Sb${}_x$ ($0\le x\lesssim 0.1$)
• Structural modification of thin Bi(1 1 1) films by passivation and native oxide model
• Temperature-driven modification of surface electronic structure on bismuth, a topological border material
• A field-induced reentrant insulator state of a gap-closed topological insulator (Bi_{1-x}Sb_x) in quantum-limit states
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• All electron GW with linearized augmented plane waves for metals and semiconductors
• Topological blocking at the Bi(111) surface due to surface relaxation
• Effects of strain-tunable valleys on charge transport in bismuth
• Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on the insulating substrate
• High-field immiscibility of electrons belonging to adjacent twinned bismuth crystals
• Long-range permeation of wave function and superficial surface state due to strong quantum size effects in topological Bi/BiSb heterojunctions