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dc.creatorPopović, Zoran S.
dc.creatorVukajlović, Filip R.
dc.date.accessioned2018-03-01T18:40:46Z
dc.date.available2018-03-01T18:40:46Z
dc.date.issued1999
dc.identifier.issn1098-0121 (print)
dc.identifier.issn1550-235X (electronic)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/2229
dc.description.abstractThe paramagnetic, spin-polarized, and local-density approximation LDA + U rotationally invariant, fully self-consistent linear muffin-tin orbital band structure for the second inorganic spin-Peierls vanadate alpha-NaV2O5 has been calculated. A very small band-gap solution and magnetic moments on both vanadium-type atoms are obtained in the framework of local-spin-density functional approximation. The new rotationally invariant LDA + U approach has produced the insulating antiferromagnetic solution with an energy gap of 2.7 eV and a magnetic moment of 0.97 mu(beta) only on one type of vanadium atoms. These results are in agreement with experiments to a quite satisfactory degree.en
dc.rightsrestrictedAccessen
dc.sourcePhysical Review B: Condensed Matter and Materials Physicsen
dc.titleCoulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5en
dc.typearticleen
dcterms.abstractПоповиц, ЗС; Вукајловиц, ФР;
dc.citation.volume59
dc.citation.issue8
dc.citation.spage5333
dc.citation.epage5340
dc.identifier.wos000078959900018
dc.identifier.doi10.1103/PhysRevB.59.5333
dc.identifier.scopus2-s2.0-0000801309


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