Dresden 2014 – scientific programme

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MA: Fachverband Magnetismus

MA 50: Topological Insulators (jointly with DS,HL,O,TT)

MA 50.2: Talk

Friday, April 4, 2014, 09:45–10:00, HSZ 04

Quasiparticle self-consistent GW study of bismuth under strain — •Irene Aguilera, Christoph Friedrich, Gustav Bihlmayer, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

It has been recently claimed on the basis of ARPES measurements that bulk bismuth is a topological semimetal. The discrepancies between this result and previous ab-initio calculations were attributed to the failure of density functional theory (DFT) in the prediction of band gaps, because the topological or trivial character of Bi depends only on the “sign” of the very small direct band gap at the L point. We show that bulk Bi is indeed predicted by DFT in the local-density approximation (LDA) to be a trivial semimetal, with a surprisingly overestimated gap at L. We have performed quasiparticle self-consistent GW (QSGW) calculations for bulk bismuth that support its trivial character. The QSGW gap at L as well as the energy overlap between the electron and hole pockets are in much better agreement with experiments than the LDA ones. Thus, the QSGW approach appears as the right tool to study the trivial-to-topological transition that Bi experiences under stress, as a result of a change of sign of the gap at L. We have analyzed the effect of strain on the topological properties of bulk Bi. Whereas LDA predicts that an impractical stress is needed for such a transition, QSGW shows that bulk Bi becomes a topological semimetal already under very small stress. This work is supported by the Helmholtz Virtual Institute for Topological Insulators (VITI).