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• W2043853213 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 ${text{SrVO}}_{3}$, ferroelectric ${text{BaTiO}}_{3}$ grown on ${text{SrTiO}}_{3}$, 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 ${text{SrVO}}_{3}$ 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 ${text{SrVO}}_{3}$ and ${text{BaTiO}}_{3}$, e.g., the ferroelectric polarization of ${text{BaTiO}}_{3}$, are compared to results published elsewhere and found to be in excellent agreement." @default.
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• W2043853213 date "2008-07-17" @default.
• W2043853213 modified "2023-10-05" @default.
• W2043853213 title "Maximally localized Wannier functions within the FLAPW formalism" @default.
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• W2043853213 doi "https://doi.org/10.1103/physrevb.78.035120" @default.
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