Maximally localized Wannier functions within the FLAPW formalism

F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze, and S. Blügel
Phys. Rev. B 78, 035120 – Published 17 July 2008

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 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.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
2 More
  • Received 9 May 2007
  • Corrected 5 August 2008

DOI:https://doi.org/10.1103/PhysRevB.78.035120

©2008 American Physical Society

Corrections

5 August 2008

Erratum

Publisher's Note: Maximally localized Wannier functions within the FLAPW formalism [Phys. Rev. B 78, 035120 (2008)]

F. Freimuth, Y. Mokrousov, D. Wortmann, S. Heinze, and S. Blügel
Phys. Rev. B 78, 089902 (2008)

Authors & Affiliations

F. Freimuth1, Y. Mokrousov2, D. Wortmann1, S. Heinze2, and S. Blügel1

  • 1Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany
  • 2Institute for Applied Physics, University of Hamburg, D-20355 Hamburg, Germany

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 78, Iss. 3 — 15 July 2008

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×