dc.contributor.author | Janovec, Jozef | |
dc.contributor.author | Zelený, Martin | |
dc.contributor.author | Heczko, Oleg | |
dc.contributor.author | Ayuela, Andrés | |
dc.date.issued | 2022 | |
dc.identifier.uri | https://hdl.handle.net/20.500.14178/1863 | |
dc.description.abstract | We present calculations based on density-functional theory with improved exchange-correlation approaches to investigate the electronic structure of Ni(2)MnGa magnetic shape memory alloy prototype. We study the effects of hybrid functionals as well as a Hubbard-like correction parameter U on the structural, electronic and magnetic properties of the alloy. We show that the previously successful application of U on Mn should be extended by including U on Ni to describe the d localized electrons more accurately and in better agreement with experiments. The bonding interactions within this intermetallic alloy are analysed including the role of non-transition metal. We found that the strongest and most stabilizing bond is formed between the Ga-Ni pairs due to the delocalized s-s and p-s orbital hybridization. Our findings suggest that minimization of the over-delocalization error introduced by standard semi-local exchange-correlation functionals leads to a better description of the Ni(2)MnGa alloy. Furthermore we propose that the experimental total magnetic moment of Ni-Mn-Ga alloys could be increased after carefully selected heat treatment procedures. | en |
dc.language.iso | en | |
dc.relation.url | https://doi.org/10.1038/s41598-022-23575-1 | |
dc.rights | Creative Commons Uveďte původ 4.0 International | cs |
dc.rights | Creative Commons Attribution 4.0 International | en |
dc.title | Localization versus delocalization of d-states within the Ni2MnGa Heusler alloy | en |
dcterms.accessRights | openAccess | |
dcterms.license | https://creativecommons.org/licenses/by/4.0/legalcode | |
dc.date.updated | 2023-10-02T06:11:23Z | |
dc.subject.keyword | d-states | en |
dc.subject.keyword | Ni(2)MnGa | en |
dc.subject.keyword | Heusler alloy | en |
dc.subject.keyword | hybrid fluctuations | en |
dc.relation.fundingReference | info:eu-repo/grantAgreement/MSM/OP VVV/CZ.02.1.01/0.0/0.0/15_003/0000487 | |
dc.date.embargoStartDate | 2023-10-02 | |
dc.type.obd | 73 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.identifier.doi | 10.1038/s41598-022-23575-1 | |
dc.identifier.utWos | 000955810600001 | |
dc.identifier.eidScopus | 2-s2.0-85142914736 | |
dc.identifier.obd | 621102 | |
dc.identifier.riv | RIV/00216208:11320/22:10453443 | |
dc.identifier.pubmed | 36446814 | |
dc.subject.rivPrimary | 10000::10300::10302 | |
dcterms.isPartOf.name | Scientific Reports | |
dcterms.isPartOf.issn | 2045-2322 | |
dcterms.isPartOf.journalYear | 2022 | |
dcterms.isPartOf.journalVolume | 12 | |
dcterms.isPartOf.journalIssue | 29 November 2022 | |
uk.faculty.primaryId | 116 | |
uk.faculty.primaryName | Matematicko-fyzikální fakulta | cs |
uk.faculty.primaryName | Faculty of Mathematics and Physics | en |
uk.department.primaryId | 1191 | |
uk.department.primaryName | Fyzikální ústav UK | cs |
uk.department.primaryName | Institute of Physics of Charles University | en |
dc.type.obdHierarchyCs | ČLÁNEK V ČASOPISU::článek v časopisu::původní článek | cs |
dc.type.obdHierarchyEn | JOURNAL ARTICLE::journal article::original article | en |
dc.type.obdHierarchyCode | 73::152::206 | en |
uk.displayTitle | Localization versus delocalization of d-states within the Ni<sub>2</sub>MnGa Heusler alloy | en |