Validity of perturbative methods to treat the spin-orbit interaction: application to magnetocrystalline anisotropy
dc.contributor.author | Blanco Rey, María | |
dc.contributor.author | Iribas Cerdá, Jorge | |
dc.contributor.author | Arnau Pino, Andrés | |
dc.date.accessioned | 2020-03-02T09:06:42Z | |
dc.date.available | 2020-03-02T09:06:42Z | |
dc.date.issued | 2019-07-29 | |
dc.identifier.citation | New Journal of Physics 21 : (2019) // Article ID 073054 | es_ES |
dc.identifier.issn | 1367-2630 | |
dc.identifier.uri | http://hdl.handle.net/10810/41889 | |
dc.description.abstract | A second-order perturbation (2PT) approach to the spin-orbit interaction (SOI) is implemented within a density-functional theory framework. Its performance is examined by applying it to the calculation of the magnetocrystalline anisotropy energies (MAE) of benchmark systems, and its efficiency and accuracy are compared with the popular force theorem method. The case studies are tetragonal FeMe alloys (Me=Co, Cu, Pd, Pt, Au), as well as FeMe (Me=Co, Pt) bilayers with (111) and (100) symmetry, which cover a wide range of SOI strength and electronic band structures. The 2PT approach is found to provide a very accurate description for 3d and 4d metals and, moreover, this methodology is robust enough to predict easy axis switching under doping conditions. In all cases, the details of the bandstructure, including states far from the Fermi level, are responsible for the finally observed MAE value, sometimes overruling the effect of the SOI strength. From a technical point of view, it is confirmed that accuracy in the MAE calculations is subject to the accuracy of the Fermi level determination. | es_ES |
dc.description.sponsorship | Discussions with G Teobaldi and M dos Santos Dias are acknowledged. MB-R and AA thank financial support from MINECO (grant number FIS2016-75862-P), the University of the Basque Country (UPV/EHU) and the Basque Government (IT-756-13). JIC thanks MINECO for grant MAT2015-66888-C3-1R. Computational resources were provided by the DIPC computing centre. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | IOP Publishing | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/MAT2015-66888-C3-1R | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/FIS2016-75862-P | es_ES |
dc.rights | info:eu-repo/semantics/openAccess | es_ES |
dc.rights.uri | http://creativecommons.org/licenses/by/3.0/es/ | * |
dc.subject | spin-orbit coupling | es_ES |
dc.subject | magnetocrystalline anisotropy | es_ES |
dc.subject | density functional theory | es_ES |
dc.subject | transition-metal alloys | es_ES |
dc.subject | magnetic-anisotropy | es_ES |
dc.subject | tight-binding | es_ES |
dc.subject | energy | es_ES |
dc.subject | ferromagnetism | es_ES |
dc.subject | approximation | es_ES |
dc.subject | origin | es_ES |
dc.subject | cobalt | es_ES |
dc.subject | alloys | es_ES |
dc.subject | fe | es_ES |
dc.title | Validity of perturbative methods to treat the spin-orbit interaction: application to magnetocrystalline anisotropy | es_ES |
dc.type | info:eu-repo/semantics/article | es_ES |
dc.rights.holder | Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI. | es_ES |
dc.rights.holder | Atribución 3.0 España | * |
dc.relation.publisherversion | https://iopscience.iop.org/article/10.1088/1367-2630/ab3060 | es_ES |
dc.identifier.doi | 10.1088/1367-2630/ab3060 | |
dc.departamentoes | Física de materiales | es_ES |
dc.departamentoeu | Materialen fisika | es_ES |
Files in this item
This item appears in the following Collection(s)
Except where otherwise noted, this item's license is described as Original content from this work may be used under the terms of the Creative Commons Attribution 3.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.