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

作　　者：赵龙 芦鹏飞 俞重远 郭晓涛 叶寒 袁桂芳 沈阅 刘玉敏 

机构地区：[1]Key Laboratory of Information Photonics and Optical Communications,Beijing University of Posts and Telecommunications,Ministry of Education

出　　处：《Communications in Theoretical Physics》2011年第5期893-900,共8页理论物理通讯（英文版）

基　　金：Supported by the Fundamental Research Funds for the Central Universities under Grant Nos.BUPT2009RC0412 and 10979065;the National High Technology Research and Development Program of China under Grant No.2009AA03Z405;the National Natural Science Foundation of China under Grant Nos.60644004 and 10979065

摘　　要：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.

关 键 词：electronic structure magnetic properties optical properties Co-doped A1N first principles 

分 类 号：O469[理学—凝聚态物理]