First-principles calculations of structural, electronic and magnetic properties of SeNiO3

被引：6

作者：

Cao, Y. L. ^{[1
]}

Cai, M. Q. ^{[1
,2
,3
]}

Yang, G. W. ^{[1
]}

机构：

[1] Zhongshan Univ, Sch Phys Sci & Engn, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Peoples R China

[2] Hunan Univ, Sch Phys & Miroelect Sci, Changsha 410082, Peoples R China

[3] Hunan Univ, Micronanotechnol Res Ctr, Changsha 410082, Peoples R China

来源：

APPLIED PHYSICS LETTERS | 2008年 / 92卷 / 13期

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

D O I：

10.1063/1.2907487

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

First-principles calculations on the structural, electronic, and magnetic properties of the distorted perovskite SeNiO3 show that the G-type antiferromagnetic structure with the insulating ground state that has about 3.77 eV band gap is more stable than other possible configurations. The hybridizations of Se-O and Ni-O cause the spin magnetic moment to reduce to 1.86 mu(B) in comparison with 2 mu(B) of the Ni(2+)3d(8) configuration. The similarity between the orbital-resolved densities of Ni 3d states is attributed to the unusual structure of SeNiO3 and the covalent bond of the Ni-O.

引用

页数：3

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