Berlin 2015 – scientific programme

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O: Fachverband Oberflächenphysik

O 51: Topological Insulators: Theory (HL with DS/MA/O/TT)

O 51.7: Talk

Wednesday, March 18, 2015, 11:00–11:15, ER 270

Calculation of topological invariants from a maximally localized Wannier functions derived model Hamiltonian — •Patrick M. Buhl, Chengwang Niu, Yuriy Mokrousov, Daniel Wortmann, Gustav Bihlmayer, and Stefan Blügel — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Using density-functional methods it is possible to provide an accurate description of topological phases in complex materials. We demonstrate how topological characterization can be performed in a unified manner based on Wannier functions generated from the full-potential linearized augmented plane-wave method as implemented in the FLEUR code [1]. Taking as examples bcc Fe, Na₃Bi and PbTe we compute various topological invariants and identify topologically non-trivial points in the electronic structure of these materials in bulk and their close relation to the surface electronic structure. In particular, we focus on the Weyl semimetallic phase as a transitional phase between various topological phases in the same material and on the role of the Weyl points in the electronic structure for topological properties. Financial support by the HGF-YIG Programme VH-NG-513 and SPP 1666 of the DFG is gratefully acknowledged.

[1] F. Freimuth et al., Phys. Rev. B 78, 035120 (2008)