Maximally localized Wannier functions within the FLAPW formalism
Maximally localized Wannier functions within the FLAPW formalism
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 …