First-Principles Calculation of X-ray Absorption Spectra for the A-Site Ordered Perovskite CaCu3Fe4O12

被引：10
|
作者：
Ueda, Takuya [1 ]
Kodera, Mitsuru [1 ]
Yamauchi, Kunihiko [1 ]
Oguchi, Tamio [1 ,2 ]
机构：
[1] Osaka Univ, Inst Sscientif & Ind Res, Osaka 5670047, Japan
[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan
来源：
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2013年 / 82卷 / 09期
基金：
日本科学技术振兴机构;
关键词：
CaCu3Fe4O12; first-principles calculation; x-ray magnetic circular dichroism; electronic structure; magnetic structure; CHARGE DISPROPORTIONATION; CIRCULAR-DICHROISM; CAFEO3;
D O I：
10.7566/JPSJ.82.094718
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Electronic structure and magnetism of charge disproportionated CaCu3Fe4O12 observed at low temperatures are studied by first-principles calculations. A ferrimagnetic order is found to be stable and calculated x-ray magnetic circular dichroism (XMCD) spectra at Fe and Cu L-edges are consistent with recent experimental results. Calculated XMCD at O K-edge spectra in accordance with experiment indicate the existence of finite O 2p holes with spin polarization possibly due to hybridization with Fe 3d states. Possible enhancement of spin magnetic dipole at the Cu site is discussed in relation to its square planar coordination.
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页数：5
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