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《Journal of Atomic and Molecular Physics》 2014-01
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First principle calculation ofoptical-electrical characteristics of Ti-doped CrSi_2

YAN Wan-Jun;ZHANG Chun-Hong;ZHOU Shi-Yun;XIE Quan;WEI Hui-Min;Department of Physics and Electronic Science,Anshun University;College of Science,Guizhou University;  
A detailed theoretical study on geometric structure,electronic structure,complex dielectric function of Ti-doped CrSi2 was performed based on the first-principles method.The results show that after doping Ti,the lattice constants a,b,c and volume are all increased.New impurity energy levels are induced in the forbidden band,and the Fermi energy moved into valence band.Cr11TiSi24is a p-type semiconductor and the band gap decreased from 0.38eV to 0.082eV.Density of states of the valence band top and conduction band bottom are mainly composed of Cr-d and Ti-d.Compared with pure CrSi2, the dielectric peak of Cr11TiSi24makes red shift and only apeak appears at 1.33eV,while the peak at 4. 53eV is disappeared.Absorption,reflectivity and conductivity of Cr11TiSi24are obviously decreased.
【Fund】: 国家自然科学基金(61264004);; 贵州省科技厅自然科学基金(黔科合J字[2010]2001);; 贵州省教育厅科研项目(黔教科KY字[2012]056;黔高教发[2011]278);; 贵州省教育厅功能材料与资源化学特色重点实验室;; 贵州省教育厅航空电子电气与信息网络工程中心(黔教科KY字[2012]025)
【CateGory Index】: O562
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【Citations】
Chinese Journal Full-text Database 3 Hits
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Chinese Journal Full-text Database 10 Hits
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