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dc.creatorMilosevic, Aleksandar S.
dc.creatorLalić, Milan V.
dc.creatorPopović, Zoran S.
dc.creatorVukajlović, Filip R.
dc.date.accessioned2018-03-01T23:37:42Z
dc.date.available2018-03-01T23:37:42Z
dc.date.issued2013
dc.identifier.issn0925-3467 (print)
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/5638
dc.description.abstractWithin density functional theory (DFT) with the generalized gradient approximation (GGA), GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke-Johnson exchange potential suggested recently by Tran and Blaha [F. Tran, P. Blaha, Phys. Rev. Lett. 102 (2009) 2264011 (TB-mBJ), we investigate the electronic structure and optical properties of noncentrosymmetric multiferroic perovskites PbVO3 and BiCoO3. These two compounds, although similar in lattice distortions and population of crystal-field levels, behave quite differently because of the different interplay between the fundamental Kramers degeneracy and the single-ion anisotropy in them. The main characteristic of the calculated TB-mBJ electronic structures is significant rearrangement of the V and Co 3d states near their valence bands tops when compared to the present and earlier GGA and GGA + U calculations of these compounds. This fact causes the different optical responses of the title compounds as well, which are analyzed and interpreted in terms of the calculated electronic structures. A comparison of the calculated properties with available experimental data indicates that the TB-mBJ approach provides a better description of the electronic and optical properties of PbVO3 and BiCoO3 than the standard GGA and GGA + U approaches. (c) 2013 Elsevier B.V. All rights reserved.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171033/RS//
dc.relationCNPq, CAPES
dc.rightsrestrictedAccessen
dc.sourceOptical Materialsen
dc.subjectDensity functional theoryen
dc.subjectFP LAPWen
dc.subjectModified Becke-Johnson potentialen
dc.subjectMultiferroicsen
dc.subjectPbVO3en
dc.subjectBiCoO3en
dc.titleAn ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3en
dc.typearticleen
dcterms.abstractЛалић Милан В.; Вукајловиц, Филип Р.; Поповиц, Зоран С.; Милосевиц, Aлександар С.;
dc.citation.volume35
dc.citation.issue10
dc.citation.spage1765
dc.citation.epage1771
dc.identifier.wos000323401700003
dc.identifier.doi10.1016/j.optmat.2013.04.033
dc.citation.otherSpecial Issue: SI
dc.citation.rankM21
dc.identifier.scopus2-s2.0-84880918713


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