Elastic, electronic and magnetic properties of new oxide perovskite BaVO3: a first-principles study
classification
❄️ cond-mat.mtrl-sci
keywords
bavo3elasticelectronicfirst-principlesmagneticobtainedoxideperovskite
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The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d1-perovskite BaVO3, recently synthesized, were systematically investigated involving the first-principles FLAPW-GGA calculations. The obtained results are discussed in comparison with available experimental data, as well as with those obtained before for isostructural and isoelectronic SrVO3 perovskite.
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