Journal Article

PreJuSER-62806

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Maximally localized Wannier functions within the FLAPW formalism

Freimuth, F.FZJ* ; Mokrousov, Y. ; Wortmann, D.FZJ* ; Heinze, S. ; Blügel, S.FZJ*

2008
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/7793  doi:10.1103/PhysRevB.78.035120

Abstract: We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane-wave method (FLAPW), suitable for bulk, film, and one-dimensional geometries. The details of the implementation, as well as results for the metallic SrVO3, ferroelectric BaTiO3 grown on SrTiO3, covalently bonded graphene and a one-dimensional Pt chain are given. We discuss the effect of spin-orbit coupling on the Wannier Functions for the cases of SrVO3 and platinum. The dependency of the WFs on the choice of the localized trial orbitals as well as the difference between the maximally localized and "first-guess" WFs is discussed. Our results on SrVO3 and BaTiO3, e.g., the ferroelectric polarization of BaTiO3, are compared to results published elsewhere and found to be in excellent agreement.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (IFF-1)
2. Center of Nanoelectronic Systems for Information Technology (CNI)
3. Jülich-Aachen Research Alliance - Fundamentals of Future Information Technology (JARA-FIT)
4. Jülich-Aachen Research Alliance - Simulation Sciences (JARA-SIM)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2008

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