DFT + U studies of triclinic phase of BiNiO3 and La-substituted BiNiO3
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- 作者：M. Pugaczowa-Michalska ; J. Kaczkowski ; kaczkowski@ifmpan.poznan.pl" class="auth_mail" title="E-mail the corresponding author
- 关键词：Density functional theory ; Ab-initio calculations ; Electronic structure of compounds ; Crystal structure ; Magnetic structure ; Perovskite oxides
- 刊名：Computational Materials Science
- 出版年：2017
- 出版时间：January 2017
- 年：2017
- 卷：126
- 期：Complete
- 页码：407-417
- 全文大小：2039 K
文摘
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Structural and electronic properties of bulk and La-doped BiNiO3 were investigated.
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The influence of the Hubbard U parameter was checked on both systems.
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The best agreement with available experimental data was obtained for U = 7 eV.
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Both bulk and La-doped BiNiO3 have G-AFM magnetic ordering.
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La at Bi5+ site has lower energy than at Bi3+ one.