This title appears in the Scientific Report :
2015
Please use the identifier:
http://hdl.handle.net/2128/10794 in citations.
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.91.125129 in citations.
Electronic phase transitions of bismuth under strain from relativistic self-consistent $GW$ calculations
Electronic phase transitions of bismuth under strain from relativistic self-consistent $GW$ calculations
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...
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Personal Name(s): | Aguilera, Irene (Corresponding Author) |
---|---|
Friedrich, Christoph / Blügel, Stefan | |
Contributing Institute: |
JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 Quanten-Theorie der Materialien; IAS-1 |
Published in: | Physical Review B Physical review / B, 91 91 (2015 2015) 12 12, S. 125129 125129 |
Imprint: |
College Park, Md.
APS
2015
|
DOI: |
10.1103/PhysRevB.91.125129 |
Document Type: |
Journal Article |
Research Program: |
Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1103/PhysRevB.91.125129 in citations.
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. |