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 (8)

• 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
• Surface States of the Topological Insulator Bi_{1-x}Sb_x
• Strong spin-orbit splitting on Bi surfaces
• 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
• Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method

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• Temperature-driven modification of surface electronic structure on bismuth, a topological border material
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