TY  - JOUR
AU  - Aguilera, Irene
AU  - Friedrich, Christoph
AU  - Blügel, Stefan
TI  - Electronic phase transitions of bismuth under strain from relativistic self-consistent $GW$ calculations
JO  - Physical review / B
VL  - 91
IS  - 12
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - FZJ-2015-02137
SP  - 125129
PY  - 2015
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000352142300004
DO  - DOI:10.1103/PhysRevB.91.125129
UR  - https://juser.fz-juelich.de/record/188830
ER  -