Charge disproportionation in CaCu3Fe4O12

被引：31

作者：

Hao, Xianfeng ^{[1
,2
]}

Xu, Yuanhui ^{[1
,3
]}

Gao, Faming ^{[1
]}

Zhou, Defeng ^{[3
]}

Meng, Jian ^{[2
]}

机构：

[1] Yanshan Univ, Dept Chem Engn, Qinhuangdao 066004, Peoples R China

[2] Chinese Acad Sci, Changchun Inst Appl Chem, Key Lab Rare Earth Chem & Phys, Changchun 130022, Peoples R China

[3] Changchun Univ Technol, Sch Biol Engn, Changchun 130012, Peoples R China

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 11期

基金：

中国国家自然科学基金;

关键词：

ELECTRONIC-STRUCTURE; WAVE METHOD; PEROVSKITE; SPIN;

D O I：

10.1103/PhysRevB.79.113101

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

First-principles calculations using the APW+lo method, as implemented in the WIEN2K code, have been used to investigate the structural, electronic, and magnetic properties of the perovskite CaCu3Fe4O12, including the high-temperature Im-3 and low-temperature Pn-3 phase. The high-temperature phase presents a homogeneous valence and an orbital degenerate half-metallic behavior, which is consistent with the previous theoretical result. Instead orbital ordering, charge ordering, or disproportionation on Fe sites occur in the low-temperature phase, leading to the insulating character. More importantly, the charge disproportionation is of 2d(5)L -> d(5)L(2) + d(5) type (where L denotes an oxygen hole or a ligand hole), and the origin for the phenomenon is discussed in detail.

引用

页数：4

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