High temperature ferromagnetism in Fe-Doped ZnO: a density functional investigation

被引：7
|
作者：
Karmakar, D. [1 ]
Dasgupta, I.
Das, G. P.
Kawazoe, Yoshiyuki
机构：
[1] Bhabha Atom Res Ctr, TP & PE Div, Bombay 400085, Maharashtra, India
[2] Indian Inst Technol, Dept Phys, Bombay 400076, Maharashtra, India
[3] Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, W Bengal, India
[4] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan
来源：
MATERIALS TRANSACTIONS | 2007年 / 48卷 / 08期
关键词：
diluted magnetic semiconductors; electronic structure; ferromagnetism; half-metallicity; TB-LMTO; iron-doped ZnO;
D O I：
10.2320/matertrans.N-MRA2007867
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The electronic structure and related magnetic properties of Fe-doped ZnO system is analyzed in presence of both O- and Zn-vacancy ill the framework of TB-LMTO-ASA method within LSDA. Although for the Fe-doped ZnO system, the ground state is antiferromagnetic, in presence of O-and Zn-vacancy the magnetic mechanism is drastically altered. Utilizing the two-centered tight binding model of Anderson and Hasegawa, we have investigated the nature of the two competing interactions : antiferromagnetic super-exchange versus ferromagnetic double-exchange interactions, as a function of the Fe-Fe separation by supercell calculations. The results reveal that for obtaining long-range half-metallic ferromagnetism, Zn-vacancy is more crucial than O-vacancy.
引用
收藏
页码：2119 / 2122
页数：4
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