Dresden 2014 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 105: Poster: Topological insulators (with MA/O)

HL 105.2: Poster

Donnerstag, 3. April 2014, 17:00–20:00, P1

Dirac and Weyl semimetal states in Na3Bi from first principles — •Patrick Buhl, Stefan Blügel, and Yuriy Mokrousov — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Recently, the three-dimensional Dirac semimetal state was theoretically predicted to exist [1] and experimentally observed [2] in bulk Na3Bi. Using first principles methods in combination with the Wannier functions technique [3], we construct and analyze the topological phase diagram of Na3Bi as a function of spin-orbit strength and external exchange field. In particular we aim at realization of the Weyl semimetal phase in this material. The topological properties are characterized in terms of what computed from ab initio Chern and spin Chern numbers of the Berry curvature flux around the points of band degeneracy. Additionally, we consider finite slabs of Na3Bi and focus on the electronic structure of the surface states in correlation to the bulk topological phase diagram. Financial support by the HGF-YIG Programme VH-NG-513 is gratefully acknowledged.
[1] Z. Wang et al., Phys. Rev. B 85, 195320 (2012)
[2] Z.K. Liu et al., arXiv:1310.0391 (2013)
[3] www.flapw.de

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