First-principles calculations for Fe impurities in KNbO3

DC FieldValueLanguage
dc.contributor.authorPostnikov, AV
dc.contributor.authorPoteryaev, AI
dc.contributor.authorBorstel, G
dc.date.accessioned2021-12-23T16:13:53Z-
dc.date.available2021-12-23T16:13:53Z-
dc.date.issued1998
dc.identifier.issn00150193
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/10793-
dc.description1997 Williamsburg Workshop on Ferroelectrics, WILLIAMSBURG, VIRGINIA, FEB 02-05, 1997
dc.description.abstractNb-substituting Fe impurity in KNbO3 is studied in first-principles supercell calculations by the linear muffin-tin orbital method. Possible ways to account for the impurity charge compensation are discussed. Calculations are done in the local density approximation (LDA) and, for better description of Coulomb correlation effects within the localized impurity states, also in the LDA U scheme. The achievements and problems encountered in both approaches are analyzed. It is found that the impurity possess either a low-spin configuration (with 0 or 1 compensating electron), or a high-spin configuration (with 2 or 3 compensating electrons), the latter two apparently corresponding to practically relevant rechargeable impurity states.
dc.language.isoen
dc.publisherGORDON BREACH SCI PUBL LTD
dc.relation.ispartofFERROELECTRICS
dc.subjectBAND THEORY
dc.subjectDENSITY
dc.subjectdoping
dc.subjectELECTRONIC-STRUCTURE
dc.subjectferroelectricity
dc.subjectINSULATORS
dc.subjectMaterials Science
dc.subjectMaterials Science, Multidisciplinary
dc.subjectphotorefractive effect
dc.subjectPhysics
dc.subjectPhysics, Condensed Matter
dc.subjectSTATE
dc.titleFirst-principles calculations for Fe impurities in KNbO3
dc.typeconference paper
dc.identifier.doi10.1080/00150199808009150
dc.identifier.isiISI:000073147600007
dc.description.volume206
dc.description.issue1-4
dc.description.startpage69
dc.description.endpage78
dc.contributor.orcid0000-0003-4610-0667
dc.contributor.researcheridJ-4274-2013
dc.publisher.placeC/O STBS LTD, PO BOX 90, READING RG1 8JL, BERKS, ENGLAND
dcterms.isPartOf.abbreviationFerroelectrics
dcterms.oaStatusGreen Submitted
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