Dresden 2014 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 10: Spin-dependent Transport Phenomena

MA 10.3: Vortrag

Montag, 31. März 2014, 15:30–15:45, HSZ 403

Generalized Wannier functions for an ab initio description of the electronic structure of chiral magnets — •Jan-Philipp Hanke, Frank Freimuth, Stefan Blügel, and Yuriy Mokrousov — Peter Grünberg Institut and Institute for Advanced Simulation, Forschungszentrum Jülich and JARA, 52425 Jülich, Germany

Complementary to delocalized Bloch functions, Wannier functions provide insight into the nature of crystal bonding and allow for simplified and accurate calculations of the electronic structure due to their spatial localization [1]. Here, we present the formalism of higher dimensional generalized Wannier functions (GWFs) which are obtained by Fourier transformations of Bloch functions that depend on reciprocal k-vector and additionally carry a dependence on the spin-spiral vector q. We implement the machinery for constructing such GWFs from ab initio within the full-potential linearized augmented-plane-wave code FLEUR [2]. Using this formalism, we acquire a minimal and very accurate description of the first-principles Hamiltonian in k and q space. Additionally, GWFs provide access to efficient calculation of exchange Heisenberg constants and transport properties of chiral magnets.

Financial support by the HGF-YIG Programme VH-NG-513 is gratefully acknowledged.

[1] N. Marzari and D. Vanderbilt, Phys. Rev. B 65, 12847 (1997)

[2] See http://www.flapw.de