2008/06/19 by F. Freimuth, Frank Freimuth, Yuriy Mokrousov +7 · 1 citation
Materials Science · Physics and Astronomy · #Ferroelectric and Piezoelectric Materials #Photorefractive and Nonlinear Optics #Physics of Superconductivity and Magnetism #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.78.035120
published as Phys. Rev. B 78, 035120 (2008) · 13 pages, 9 figures, accepted for publication in Phys. Rev. B
arxiv created 2008/06/19 · openalex publication_date 2008/07/17 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.