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Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model
Saint Petersburg State University, Russia;University of Iceland, Iceland.
University of Iceland, Iceland;ITMO University, Russia.ORCID iD: 0000-0003-3351-7172
University of Iceland, Iceland;Aalto University, Finland.
ITMO University, Russia.
2020 (English)In: Nanosystems: Physics, Chemistry, Mathematics, ISSN 2220-8054, Vol. 11, no 1, p. 65-77Article in journal (Refereed) Published
Abstract [en]

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. 

Place, publisher, year, edition, pages
ITMO University , 2020. Vol. 11, no 1, p. 65-77
National Category
Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-116385DOI: 10.17586/2220-8054-2020-11-1-65-77ISI: 000520849600008Scopus ID: 2-s2.0-85095556078OAI: oai:DiVA.org:lnu-116385DiVA, id: diva2:1697297
Available from: 2022-09-20 Created: 2022-09-20 Last updated: 2022-09-23Bibliographically approved

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Bessarab, Pavel F.

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CiteExportLink to record
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Citation style
  • apa
  • ieee
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