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

A. Ivanov*, P. F. Bessarab, Hannes Jonsson, V. M. Uzdin

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

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
Volume11
Issue number1
DOIs
Publication statusPublished - Feb 2020
MoE publication typeA1 Journal article-refereed

Keywords

  • itinerant magnetism
  • Alexander-Anderson model
  • non-stationary configurations
  • constraints
  • EXCHANGE INTERACTIONS
  • ENERGY
  • STATES
  • WAVE
  • METALS

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