Elastic, electronic and magnetic properties of new oxide perovskite BaVO3: A first-principles study

被引：10

作者：

Bannikov, V. V. ^{[1
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia

来源：

MATERIALS CHEMISTRY AND PHYSICS | 2016年 / 171卷

关键词：

Magnetic materials; Oxides; Ab initio calculations; Band-structure; Elastic properties; Magnetic properties; SRVO3;

D O I：

10.1016/j.matchemphys.2015.12.007

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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.

引用

页码：119 / 125

页数：7

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