Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model

A. V. Ivanov*, P. F. Bessarab, H. Jónsson, V. M. Uzdin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)


An implementation of the non-collinear Alexander-Anderson model for itinerant electrons in magnetic systems is presented where self-consistency is reached for specified directions of the magnetic moments. This is achieved by means of Lagrange multipliers and a variational principle for determining the transverse and longitudinal components of the magnetic moments as well as the average number of d-electrons using direct optimisation. Various optimisation algorithms are compared and the limited memory Broyden-Fletcher-Goldfarb-Shanno algorithm is found to give the best performance. An application to antiferromagnetic Cr crystal is presented where spin-dynamics and curvature of the energy surface are calculated to compare results obtained with and without the constraints on the orientation of the magnetic moments.

Original languageEnglish
Pages (from-to)65-77
Number of pages13
JournalNanosystems: Physics, Chemistry, Mathematics
Issue number1
Publication statusPublished - 2020

Bibliographical note

Funding Information:
This work was funded by the Icelandic Research Fund, the University of Iceland doctoral fund (AVI) and the Russian Science Foundation under grant No. 19-72-10138.

Publisher Copyright:
© 2020, ITMO University. All rights reserved.

Other keywords

  • Alexander-anderson model
  • Constraints.
  • Itinerant magnetism
  • Non-stationary configurations


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