Ab initio study of magnetic interaction of Fe doped ZnO with intrinsic vacancies

被引：42

作者：

Debernardi, A. ^{[1
]}

Fanciulli, M. ^{[1
]}

机构：

[1] CNR, INFM, MDM Natl Lab, I-20041 Agrate Brianza, Italy

来源：

APPLIED PHYSICS LETTERS | 2007年 / 90卷 / 21期

关键词：

D O I：

10.1063/1.2742597

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The authors report on the calculation, by density functional theory, of the total energy and of the magnetic properties of wurtzite ZnO doped with diluted Fe impurities in the presence of vacancies. They found that the complex Fe-Zn-V-Zn-where the Zn vacancy (V-Zn) occupies the next nearest neighbor position to Fe atom-is energetically favored compared with the isolated Fe-Zn and V-Zn. An opposite situation was obtained for Fe-Zn and V-O. For Zn-poor growth condition, the room temperature population of the Fe-Zn-V-Zn complex provides a key to understand the magnetism of this system. (c) 2007 American Institute of Physics.

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页数：3

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