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Electronic structure of the perovskite oxides: La1-xCaxMnO3
dc.creator | Satpathy, Sashi | |
dc.creator | Popović, Zoran S. | |
dc.creator | Vukajlović, Filip R. | |
dc.date.accessioned | 2018-03-01T18:10:58Z | |
dc.date.available | 2018-03-01T18:10:58Z | |
dc.date.issued | 1996 | |
dc.identifier.issn | 0031-9007 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/1960 | |
dc.description.abstract | The electronic structures of the perovskite oxides, LaMnO3 and CaMnO3, are studied using density-functional methods. Antiferromagnetic insulating (AFI) solutions are obtained for both compounds within the local-density approximation (LDA). For LaMnO3 the Jahn-Teller distortion, found necessary for the AFI solution, produces occupied Mn(z(2) - 1) orbitals pointed along the long, basal-plane Mn-O bonds. The large on-site Coulomb U and exchange J, obtained from constrained LDA calculations, U approximate to 8-10 eV and J approximate to 0.9 eV, indicate important correlation effects and yield large redistribution of the spectral weight within the LDA + U approach. | en |
dc.relation | Office of Naval Research [Contract No. ONR N00014-95-1-0439] | |
dc.rights | openAccess | en |
dc.source | Physical Review Letters | en |
dc.title | Electronic structure of the perovskite oxides: La1-xCaxMnO3 | en |
dc.type | article | en |
dc.rights.license | ARR | |
dcterms.abstract | Сатпатхy, С; Поповиц, ЗС; Вукајловиц, ФР; | |
dc.citation.volume | 76 | |
dc.citation.issue | 6 | |
dc.citation.spage | 960 | |
dc.citation.epage | 963 | |
dc.identifier.wos | A1996TT49100027 | |
dc.identifier.doi | 10.1103/PhysRevLett.76.960 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-3643137575 | |
dc.identifier.fulltext | https://vinar.vin.bg.ac.rs//bitstream/id/12220/1956.pdf |