Magnetic properties of C-doped Zn12O12 clusters: First-principles study

被引：6

作者：

Wang, Q. J. ^{[1
,2
]}

Wang, J. B. ^{[1
,2
]}

Zhong, X. L. ^{[1
,2
]}

Tan, Q. H. ^{[1
,2
]}

Zhou, Y. C. ^{[1
,2
]}

机构：

[1] Xiangtan Univ, Minist Educ, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Hunan, Peoples R China

[2] Xiangtan Univ, Fac Mat Optoelect & Phys, Xiangtan 411105, Hunan, Peoples R China

来源：

EPL | 2011年 / 95卷 / 04期

基金：

中国国家自然科学基金;

关键词：

ROOM-TEMPERATURE; THIN-FILMS; FERROMAGNETISM; SEMICONDUCTORS; ZNO;

D O I：

10.1209/0295-5075/95/47010

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles calculations have been performed to study the magnetic properties of Zn12O12 clusters doped with one or two C atoms at the O site. The results show that one C introduces a total moment of 2 mu(B) , which mainly comes from the spin-polarized C-2p states in the band gap. The ferromagnetic coupling occurs only at the ( 0, 1) doping configuration, in which the C...C distance is 5.42 angstrom, and other doping configurations are nonmagnetic or antiferromagnetic. The ferromagnetism is mediated by holes through the p-d hybridization-like p-p coupling interaction between the C dopants and the neighboring O atoms. Copyright (C) EPLA, 2011

引用

页数：5

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