Efficient computation of magnon dispersions within time-dependent density functional theory using maximally localized Wannier functions

Bruno Rousseau, Asier Eiguren, and Aitor Bergara
Phys. Rev. B 85, 054305 – Published 17 February 2012

Abstract

An efficient scheme is presented to compute the transverse magnetic susceptibility within time-dependent density functional theory from which magnon dispersions can be extracted. The scheme makes use of maximally localized Wannier functions in order to interpolate the band structure onto a fine k mesh in order to converge sums on the first Brillouin zone. The gap error in the magnon dispersion at Γ, numerically violating Goldstone's theorem, is analyzed and a correction scheme is devised that can be generalized to systems where Goldstone's theorem does not apply. The method is applied to the computation of the magnon dispersion of bulk bcc iron and fcc nickel.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
3 More
  • Received 7 October 2011

DOI:https://doi.org/10.1103/PhysRevB.85.054305

©2012 American Physical Society

Authors & Affiliations

Bruno Rousseau1,2, Asier Eiguren1,3, and Aitor Bergara1,2,3

  • 1Donostia International Physics Center (DIPC), Paseo de Manuel Lardizabal, ES-20018, Donostia, Basque Country, Spain
  • 2Centro de Fisica de Materiales CSIC-UPV/EHU, 1072 Posta kutxatila, ES-20080 Donostia, Basque Country, Spain
  • 3Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea, 644 Postakutxatila, ES-48080 Bilbo, Basque Country, Spain

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 85, Iss. 5 — 1 February 2012

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
×