Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1−xRhx)5B2 from first principles

dc.contributor.author Samolyuk, German
dc.contributor.author Fokwa, Boniface
dc.contributor.author Miller, Gordon
dc.contributor.author Dronskowski, Richard
dc.contributor.author Miller, Gordon
dc.contributor.department Chemistry
dc.date 2018-02-17T09:21:02.000
dc.date.accessioned 2020-06-30T01:22:32Z
dc.date.available 2020-06-30T01:22:32Z
dc.date.copyright Mon Jan 01 00:00:00 UTC 2007
dc.date.issued 2007-01-01
dc.description.abstract <p>First-principles, density-functional studies of the electronic structure, chemical bonding, ground-state magnetic ordering, and exchange-interaction parameters have been performed for the entire Sc2Fe(Ru1−xRhx)5B2 series of magnetic compounds. The results indicate that their magnetic properties depend in an extremely sensitive way on the degree of band filling and bandwidth. Continuous substitution of Ru by Rh changes the ground state from an antiferromagnet to a ferromagnet, as well as increases the effective spin moment caused by filling the bands with five additional electrons per formula unit together with a narrowing of the 4d band. The correlations between the character of the chemical bonding and the resulting exchange couplings are discussed. The enhancement of Fe-Fe exchange coupling caused by Rh∕Ru atoms is estimated. Trends for the macroscopic ordering temperatures are correctly reproduced.</p>
dc.description.comments <p>This article is from <em>Physical Review B</em> 76 (2007): 1, <a href="http://dx.doi.org/10.1103/PhysRevB.76.094404" target="_blank">doi:10.1103/PhysRevB.76.094404</a>. Posted with permission.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/742/
dc.identifier.articleid 1760
dc.identifier.contextkey 7964142
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/742
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/15230
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/742/2007_Miller_ElectronicStructure.pdf|||Sat Jan 15 01:48:04 UTC 2022
dc.source.uri 10.1103/PhysRevB.76.094404
dc.subject.disciplines Materials Chemistry
dc.subject.disciplines Other Chemistry
dc.subject.disciplines Physical Chemistry
dc.title Electronic structure, chemical bonding, and magnetic properties in the intermetallic series Sc2Fe(Ru1−xRhx)5B2 from first principles
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 2ae7cd46-13ac-44c3-af5d-86458fb38962
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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