Elastic, electronic and magnetic properties of new oxide perovskite BaVO3: a first-principles study
V.V. Bannikov
TL;DR
This study uses first-principles calculations to analyze the structural, elastic, magnetic, and electronic properties of the newly synthesized BaVO3 perovskite, comparing it with similar compounds and experimental data.
Contribution
It provides a comprehensive first-principles analysis of BaVO3's properties, offering new insights into its electronic structure and bonding compared to related materials.
Findings
BaVO3 exhibits specific elastic and magnetic properties.
Electronic structure analysis reveals details of chemical bonding.
Comparison with SrVO3 highlights similarities and differences.
Abstract
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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