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We present quasiparticle self-consistent GW (QSGW) calculations ofsemimetallic bulk Bi. We go beyond the conventional QSGW method by includingthe spin-orbit coupling throughout the self-consistency cycle. This approachimproves the description of the electron and the hole pockets considerably withrespect to standard density functional theory (DFT), leading to excellentagreement with experiment. We employ this relativistic QSGW approach to conducta study of the semimetal-to-semiconductor and the trivial-to-topologicaltransitions that Bi experiences under strain. DFT predicts that an unphysicallylarge strain is needed for such transitions. We show, by means of therelativistic QSGW description of the electronic structure, that an in-planetensile strain of only 0.3% and a compressive strain of 0.4% are sufficient tocause the semimetal-to-semiconductor and the trivial-to-topological phasetransitions, respectively. Thus, the required strain moves into a regime thatis likely to be realizable in experiment, which opens up the possibility toexplore bulklike topological behavior of pure Bi.

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