Maximally localized Wannier functions within the FLAPW formalism

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F. Freimuth,¹ Y. Mokrousov,² D. Wortmann,¹ S. Heinze,² and S. Blügel¹
¹Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany
²Institute for Applied Physics, University of Hamburg, D-20355 Hamburg, Germany

See Also: Publisher's Note

Received 9 May 2007; revised 12 February 2008; published 17 July 2008; corrected 5 August 2008

Wereport on the implementation of the Wannier Functions (WFs) formalismwithin the full-potential linearized augmented plane-wave method (FLAPW), suitable forbulk, film, and one-dimensional geometries. The details of the implementation,as well as results for the metallic SrVO₃, ferroelectric BaTiO₃grown on SrTiO₃, covalently bonded graphene and a one-dimensional Ptchain are given. We discuss the effect of spin-orbit couplingon the Wannier Functions for the cases of SrVO₃ andplatinum. The dependency of the WFs on the choice ofthe localized trial orbitals as well as the difference betweenthe maximally localized and “first-guess” WFs is discussed. Our resultson SrVO₃ and BaTiO₃, e.g., the ferroelectric polarization of BaTiO₃,are compared to results published elsewhere and found to bein excellent agreement.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.78.035120
DOI:	10.1103/PhysRevB.78.035120
PACS:	71.15.-m; 77.84.-s; 31.10.+z 71.15.-m Methods of electronic structure calculations (condensed matter) 77.84.-s Dielectric, piezoelectric, ferroelectric, and antiferroelectric materials 31.10.+z Theory of electronic structure, electronic transitions, and chemical binding in atoms and molecules YEAR: 2008
KEYWORDS:	carbon, dielectric polarisation, ferroelectric materials, nanostructured materials, spin-orbit interactions, Wannier functions

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Erratum

Publisher's Note: Maximally localized Wannier functions within the FLAPW formalism [Phys. Rev. B 78, 035120 (2008)]
F. Freimuth, Y. Mokrousov, D. Wortmann et al.
Phys. Rev. B 78, 089902 (E) (2008)