Constrained density functional for noncollinear magnetism

Pui-Wai Ma and S. L. Dudarev
Phys. Rev. B 91, 054420 – Published 24 February 2015

Abstract

Energies of arbitrary small- and large-angle noncollinear excited magnetic configurations are computed using a highly accurate constrained density functional theory approach. Numerical convergence and accuracy are controlled by the choice of Lagrange multipliers λI entering the constraining conditions. The penalty part Ep of the constrained energy functional at its minimum is shown to be inversely proportional to λI, enabling a simple, robust, and accurate iterative procedure to be followed to find a convergent solution. The method is implemented as a part of ab initio vasp package, and applied to the investigation of noncollinear B2-like and 001 double-layer antiferromagnetic configurations of bcc iron, Fe2 dimer, and amorphous iron. Forces acting on atoms depend on the orientations of magnetic moments, and the proposed approach enables constrained self-consistent noncollinear magnetic and structural relaxation of large atomic systems to be carried out.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
6 More
  • Received 4 September 2014
  • Revised 22 December 2014

DOI:https://doi.org/10.1103/PhysRevB.91.054420

Published by the American Physical Society

Authors & Affiliations

Pui-Wai Ma* and S. L. Dudarev

  • CCFE, Culham Science Centre, Abingdon, Oxfordshire OX14 3DB, United Kingdom

  • *Leo.Ma@ccfe.ac.uk

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 91, Iss. 5 — 1 February 2015

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
×