Materials Chemistry and Physics, Vol.171, 119-125, 2016
Elastic, electronic and magnetic properties of new oxide perovskite BaVO3: A first-principles study
The structural, elastic, magnetic properties, as well as electronic structure and chemical bonding picture of new oxide 3d(1)-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. (C) 2015 Elsevier B.V. All rights reserved.
Keywords:Magnetic materials;Oxides;Ab initio calculations;Band-structure;Elastic properties;Magnetic properties