Berlin 2015 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 61: Frontiers of Electronic Structure Theory: Organics and Materials (jointly with O, HL)

TT 61.9: Vortrag

Mittwoch, 18. März 2015, 12:45–13:00, MA 004

Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations — Irene Aguilera, •Christoph Friedrich, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

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. While DFT predicts that an unphysically large strain is needed for such transitions, we show that the relativistic QSGW description of the electronic structure moves the required strain into a regime that is likely to be realizable in experiment. We acknowledge financial support from the Alexander von Humboldt Foundation and from the Helmholtz Association through the Virtual Institute for Topological Insulators (VITI).