dc.creator | Milošević, Aleksandar S. | |
dc.creator | Lalić, Milan V. | |
dc.creator | Popović, Zoran S. | |
dc.creator | Vukajlović, Filip R. | |
dc.date.accessioned | 2018-03-01T23:37:42Z | |
dc.date.available | 2018-03-01T23:37:42Z | |
dc.date.issued | 2013 | |
dc.identifier.issn | 0925-3467 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/5638 | |
dc.description.abstract | Within 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.relation | info:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/171033/RS// | |
dc.relation | CNPq, CAPES | |
dc.rights | restrictedAccess | en |
dc.source | Optical Materials | en |
dc.subject | Density functional theory | en |
dc.subject | FP LAPW | en |
dc.subject | Modified Becke-Johnson potential | en |
dc.subject | Multiferroics | en |
dc.subject | PbVO3 | en |
dc.subject | BiCoO3 | en |
dc.title | An ab initio study of electronic structure and optical properties of multiferroic perovskites PbVO3 and BiCoO3 | en |
dc.type | article | en |
dcterms.abstract | Лалић Милан В.; Вукајловиц, Филип Р.; Поповиц, Зоран С.; Милосевиц, Aлександар С.; | |
dc.citation.volume | 35 | |
dc.citation.issue | 10 | |
dc.citation.spage | 1765 | |
dc.citation.epage | 1771 | |
dc.identifier.wos | 000323401700003 | |
dc.identifier.doi | 10.1016/j.optmat.2013.04.033 | |
dc.citation.other | Special Issue: SI | |
dc.citation.rank | M21 | |
dc.identifier.scopus | 2-s2.0-84880918713 | |