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《Acta Physica Sinica》 2008-02
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First principles study of optical properties of wurtzite ZnO with Mn-doping

Chen Kun Fan Guang-Han Zhang Yong(Institute of Optoelectronic Material and Technology, South China Normal University, Guangzhou 501631, China)  
The electronic structures of pure and Mn-doped wurtzite ZnO have been calculated by first-principles ultra-soft pseudo-potential approach of the plane wave based upon the density functional theory, and the structure change, bandstructure, density of state and the difference charge density were studied. The calculated results were revealed that Mn-doping changed the band gap of the films, which increased with the increase of the Mn content. Moreover, the absorbence in strong UV absorption band of ZnO increased too.
【Fund】: 国家自然科学基金(批准号:50602018);; 广东省自然科学基金(批准号:06025083);; 广东省科技攻关计划(批准号:2006A10802001);; 广州市科技攻关重大项目(批准号:2005Z1-D0071)资助的课题.~~
【CateGory Index】: O472
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