Structural,electronic,and magnetic properties of Co-doped ZnO

Bakhtiar Ul Haq; A. Afaq; R. Ahmed; S. Naseem

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Structural,electronic,and magnetic properties of Co-doped ZnO

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Density functional theory based calculations have been carried out to study structural, electronic, and magnetic properties of Zn1-xCoxO (x = 0, 0.25, 0.50, 0.75) in the zinc-blende phase, and the generalized gradient approximation proposed by Wu and Cohen has been used. Our calculated lattice constants decrease while the bulk moduli increase with the increase of Co 2+ concentration. The calculated spin polarized band structures show the metallic behavior of Co-doped ZnO for both the up and the down spin cases with various doping concentrations. Moreover, the electron population is found to shift from the Zn-O bond to the Co-O bond with the increase of Co 2+ concentration. The total magnetic moment, the interstitial magnetic moment, the valence and the conduction band edge spin splitting energies, and the exchange constants decrease, while the local magnetic moments of Zn, Co, O, the exchange spin splitting energies, and crystal field splitting energies increase with the increase of dopant concentration.

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《中国物理：英文版》 |2012年第9期|414-421|共8页
作者
Bakhtiar Ul Haq; A. Afaq; R. Ahmed; S. Naseem;
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作者单位

Center of Excellence in Solid State Physics;

University of the Punjab;

Quid-e-Azam Campus;

Lahore-54590;

Pakistan;

Department of Physics;

Faculty of Science;

Universiti Teknologi Malaysia;

Skudai Johar;

Malaysia;

Center of Excellence in Solid State Physics;

University of the Punjab;

Quid-e-Azam Campus;

Lahore-54590;

Pakistan;

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原文格式 PDF
正文语种 chi
中图分类 TN304.21;
关键词
能带结构; 掺杂浓度; ZnO; 磁特性; 电子; 二氧化碳浓度升高; Co; 密度泛函理论;

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Structural,electronic,and magnetic properties of Co-doped ZnO

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