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

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorIvanov, A.
dc.contributor.authorBessarab, P. F.
dc.contributor.authorJonsson, Hannes
dc.contributor.authorUzdin, V. M.
dc.contributor.departmentUniversity of Iceland
dc.contributor.departmentSt. Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO)
dc.contributor.departmentMultiscale Statistical and Quantum Physics
dc.contributor.departmentDepartment of Applied Physicsen
dc.date.accessioned2022-03-28T09:41:47Z
dc.date.available2022-03-28T09:41:47Z
dc.date.issued2020-02
dc.description.abstractAn 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.en
dc.description.versionPeer revieweden
dc.format.extent13
dc.format.extent65-77
dc.format.mimetypeapplication/pdf
dc.identifier.citationIvanov , A , Bessarab , P F , Jonsson , H & Uzdin , V M 2020 , ' Fully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson model ' , Nanosystems: Physics, Chemistry, Mathematics , vol. 11 , no. 1 , pp. 65-77 . https://doi.org/10.17586/2220-8054-2020-11-1-65-77en
dc.identifier.doi10.17586/2220-8054-2020-11-1-65-77
dc.identifier.issn2220-8054
dc.identifier.issn2305-7971
dc.identifier.otherPURE UUID: 83920ecf-dc93-4c0e-b20e-b9dd79cfeb31
dc.identifier.otherPURE ITEMURL: https://research.aalto.fi/en/publications/83920ecf-dc93-4c0e-b20e-b9dd79cfeb31
dc.identifier.otherPURE FILEURL: https://research.aalto.fi/files/80779202/Ivanov_Fully_self_consistent_calculations_NanSys.pdf
dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/113776
dc.identifier.urnURN:NBN:fi:aalto-202203282653
dc.language.isoenen
dc.publisherST PETERSBURG NATL RESEARCH UNIV INFORMATION TECHNOLOGIES, MECH & OPTICS
dc.relation.ispartofseriesNanosystems: Physics, Chemistry, Mathematicsen
dc.relation.ispartofseriesVolume 11, issue 1en
dc.rightsopenAccessen
dc.subject.keyworditinerant magnetism
dc.subject.keywordAlexander-Anderson model
dc.subject.keywordnon-stationary configurations
dc.subject.keywordconstraints
dc.subject.keywordEXCHANGE INTERACTIONS
dc.subject.keywordENERGY
dc.subject.keywordSTATES
dc.subject.keywordWAVE
dc.subject.keywordMETALS
dc.titleFully self-consistent calculations of magnetic structure within non-collinear Alexander-Anderson modelen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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