Maximally localized Wannier functions within the FLAPW formalism

被引：145

作者：

Freimuth, F. ^{[1
]}

Mokrousov, Y. ^{[2
]}

Wortmann, D. ^{[1
]}

Heinze, S. ^{[2
]}

Bluegel, S. ^{[1
]}

机构：

[1] Forschungszentrum Julich, Inst Festkorperforsch, D-52425 Julich, Germany

[2] Univ Hamburg, Inst Appl Phys, D-20355 Hamburg, Germany

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 03期

关键词：

D O I：

10.1103/PhysRevB.78.035120

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页数：14

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