Electronic Structure Magnetic Properties and Optical Properties of Co-doped AIN from First Principles

The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of AI1-x Cox N are found with the increase of Co conce...

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Published in:理论物理通讯：英文版 2011, Vol.55 (5), p.893-900
Main Author: ZHAO Long LU Peng-Fei YU Zhong-Yuan GUO Xiao-Tao YE Han YUAN Gui-Fang SHEN Yue LIU Yu-Min
Format: Article
Language:English
Subjects:
光学性质
共掺杂
密度泛函理论
广义梯度近似
氮化铝
电子结构
磁学性质
第一原理
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Summary:The electronic structure, magnetic properties, and optical properties of Co-doped AIN are investigated based upon the Perdew-Burke-Ernzerhof form of generalized gradient approximation within the density functional theory. The band gaps narrowing of AI1-x Cox N are found with the increase of Co concentrations. The analyses of the band structures and density of states show that AI1-xCoxN alloys exhibit a halfometallie character. Moreover, we have succeeded in demonstrating that Co doped AIN system in x = 0.125 is always antiferromagnetie, which is in good agreement with the experimental results. Besides, it is shown that the insertion of Co atom leads to redshift of the optical absorption edge. Finally, the optical constants of pure A1N and AI1-xCoxN alloy, such as loss function, refractive index and reflectivity, are discussed.
ISSN:0253-6102