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.

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• Bulk and surface electronic structure of Bi${}_4$Te${}_3$ from $GW$ calculations and photoemission experiments
• 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
• Kinetics and the crystallographic structure of bismuth during liquefaction and solidification on the insulating substrate