Electronic structure and magnetism of La4Ni3O8 from first principles

被引：11

作者：

Liu, Ting ^{[1
]}

Zhang, Guoren ^{[1
]}

Zhang, Xiaoli ^{[1
]}

Jia, Ting ^{[1
]}

Zeng, Zhi ^{[1
,2
]}

Lin, H. Q. ^{[3
,4
]}

机构：

[1] Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China

[2] Univ Sci & Technol China, Dept Phys, Hefei 230026, Peoples R China

[3] Chinese Univ Hong Kong, Inst Theoret Phys, Shatin, Hong Kong, Peoples R China

[4] Chinese Univ Hong Kong, Dept Phys, Shatin, Hong Kong, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2012年 / 24卷 / 40期

基金：

美国国家科学基金会;

关键词：

PHASE; LA;

D O I：

10.1088/0953-8984/24/40/405502

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The magnetic and electronic properties of La4Ni3O8 are investigated by performing the full-potential linearized augmented plane wave method. The C-type antiferromagnetic spin ordering is preferred and a molecular correlated insulating state with high-spin Ni ions is found. Our results have proved that this insulating state is caused by a correlation effect and the strong interlayer interaction. Such strong interlayer coupling results from the high-spin occupation of Ni ions.

引用

页数：6

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