ELECTRONIC-STRUCTURE AND LATTICE-RELAXATION RELATED TO FE IN MGO

DC FieldValueLanguage
dc.contributor.authorKOROTIN, MA
dc.contributor.authorPOSTNIKOV, AV
dc.contributor.authorNEUMANN, T
dc.contributor.authorBORSTEL, G
dc.contributor.authorANISIMOV, VI
dc.contributor.authorMETHFESSEL, M
dc.date.accessioned2021-12-23T16:16:28Z-
dc.date.available2021-12-23T16:16:28Z-
dc.date.issued1994
dc.identifier.issn01631829
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/11888-
dc.description.abstractThe electronic structure of Fe impurity in MgO was calculated by the linear muffin-tin orbital-full-potential method within the conventional local-density approximation (LDA) and making use of the LDA U formalism. The importance of introducing different potentials, depending on the screened Coulomb integral U, is emphasized for obtaining a physically reasonable ground state of the Fe2+ ion configuration. The symmetry lowering of the ion electrostatic field leads to the observed Jahn-Teller effect; related ligand relaxation confined to tetragonal symmetry has been optimized based on the full-potential total-energy results. The electronic structure of the Fe3+ ion is also calculated and compared with that of Fe2+.
dc.language.isoen
dc.publisherAMERICAN PHYSICAL SOC
dc.relation.ispartofPHYSICAL REVIEW B
dc.subjectALKALINE-EARTH OXIDES
dc.subjectCRYSTALS
dc.subjectMaterials Science
dc.subjectMaterials Science, Multidisciplinary
dc.subjectPhysics
dc.subjectPhysics, Applied
dc.subjectPhysics, Condensed Matter
dc.titleELECTRONIC-STRUCTURE AND LATTICE-RELAXATION RELATED TO FE IN MGO
dc.typejournal article
dc.identifier.doi10.1103/PhysRevB.49.6548
dc.identifier.isiISI:A1994NB50700013
dc.description.volume49
dc.description.issue10
dc.description.startpage6548
dc.description.endpage6552
dc.contributor.orcid0000-0002-1087-1956
dc.contributor.orcid0000-0002-9603-8374
dc.contributor.researcheridK-1235-2013
dc.contributor.researcheridJ-3252-2013
dc.publisher.placeONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
dcterms.isPartOf.abbreviationPhys. Rev. B
dcterms.oaStatusGreen Submitted
Show simple item record

Page view(s)

1
Last Week
0
Last month
0
checked on May 27, 2024

Google ScholarTM

Check

Altmetric