Metal-insulator transition and G-type antiferromagnetism in CaNbO3 perovskite: Insight from DFT+U study

被引：0

作者：

Priyambada, Aiswarya ^{[1
]}

Deep, Ritesh ^{[2
]}

Parida, Priyadarshini ^{[1
]}

机构：

[1] KIIT Univ, Sch Appl Sci, Dept Phys, Bhubaneswar 751024, India

[2] Utkal Univ, Dept Phys, Bhubaneswar 751004, India

来源：

COMPUTATIONAL CONDENSED MATTER | 2024年 / 39卷

关键词：

Perovskite oxide; DFT+U; Electronic band structure; Magnetic properties; Metal-insulator transition; NIOBATE; BANBO3; RBNBO3;

D O I：

10.1016/j.cocom.2024.e00893

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this work, we have investigated the ground state electronic and magnetic properties of CaNbO3 perovskite using the density functional theory, along with the Hubbard corrections. The study of structural, electronic, and magnetic properties was carried out using semi-empirical parameters. The structural properties reveal that Nb -O bond lengths are unequal in all directions, and angle O-Nb-O bond angles are not equal to 90 degrees, which makes NbO6 octahedra distorted. The electronic behavior of the compound, considering the strong correlation effect, shows a metal-insulator transition. The reason for this transition is found to be Jahn-Teller distortion. The stable magnetic state of the compound is obtained to be a G-type antiferromagnetic, using various U values.

引用

页数：5

共 10 条

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