Antiferromagnetic exchange interactions from hybrid density functional theory

Vista senzilla d'ítem
dc.contributor.authorMartin, Richard L.cat
dc.contributor.authorIllas i Riera, Francesccat
dc.date.accessioned2010-07-05T08:45:43Z
dc.date.available2010-07-05T08:45:43Z
dc.date.issued1997-
dc.description.abstractA hybrid theory which combines the full nonlocal ¿exact¿ exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for La2CuO4.eng
dc.format.extent4 p.-
dc.format.mimetypeapplication/pdf-
dc.identifier.idgrec125949-
dc.identifier.issn0031-9007-
dc.identifier.urihttps://hdl.handle.net/2445/13256
dc.language.isoengeng
dc.publisherAmerican Physical Societycat
dc.relation.isformatofReproducció digital del document proporcionada per PROLA i http://dx.doi.org/10.1103/PhysRevLett.79.1539cat
dc.relation.ispartofPhysical Review Letters, 1997, vol. 79, núm. 8, p. 1539-1542cat
dc.relation.urihttp://dx.doi.org/10.1103/PhysRevLett.79.1539
dc.rights(c) American Physical Society, 1997cat
dc.rights.accessRightsinfo:eu-repo/semantics/openAccess
dc.sourceArticles publicats en revistes (Ciència dels Materials i Química Física)
dc.subject.classificationMaterialscat
dc.subject.classificationPropietats magnètiquescat
dc.subject.classificationInteraccions electromagnètiquescat
dc.subject.classificationTeoria del funcional de densitatcat
dc.subject.otherMagnetic properties and materialseng
dc.subject.otherElectromagnetic interactionseng
dc.subject.otherDensity functional theoryeng
dc.titleAntiferromagnetic exchange interactions from hybrid density functional theoryeng
dc.typeinfo:eu-repo/semantics/articleeng
dc.typeinfo:eu-repo/semantics/publishedVersion

Fitxers

Paquet original

Mostrant 1 - 1 de 1
Miniatura
Nom:
125949.pdf
Mida:
136.29 KB
Format:
Adobe Portable Document Format
Descarregar

Col·leccions

Articles publicats en revistes (Ciència dels Materials i Química Física)