Maximally Localized Wannier Functions within the FLAPW formalism

Details Maximally Localized Wannier Functions within the FLAPW formalism Maximally Localized Wannier Functions within the FLAPW formalism

2008-06-19

arxiv.org/abs/0806.3213v1

Phys. Rev. B 78, 035120 (2008)

Physics

Condensed Matter

Materials Science

13 pages, 9 figures, accepted for publication in Phys. Rev. B

Scientific paper

10.1103/PhysRevB.78.035120

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 are 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.

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