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《Acta Physica Sinica》 2008-12
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The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study

Bi Yan-Jun Guo Zhi-You Sun Hui-Qing Lin Zhu Dong Yu-Cheng(Institute of Optoelectronic Material and Technology,South China Normal University,Guangzhou 510631,China)  
The geometrical structures of pure ZnO and Co and Mn codoped 32-atom supercell of ZnO were optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory. Band structure,density of states and optical properties were calculated and discussed in detail. The results revealed that the band gap of Co and Mn codoped ZnO are reduced and the absorption to ultraviolet visible light is obviously enhanced.
【Fund】: 国家自然科学基金(批准号:10674051 60877069);; 广东省自然科学基金(批准号:06025082);; 广东省科技计划(批准号:2007A010500011);; 广州市科技攻关计划重大项目(批准号:2005Z1-D0071)资助的课题~~
【CateGory Index】: O471.4
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【Citations】
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