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《Journal of Atomic and Molecular Physics》 2014-04
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First principle study on electronic structure and optical properties of CrSi_2 doped rare earth element La

ZHANG Zhong-Zheng;ZHANG Chun-Hong;YAN Wan-Jun;ZHOU Shi-Yun;GUO Ben-Hua;College of Electronic and Information Engineering,Engineering Center of Avionics Electrical and Information Network,Anshun University;  
By using the first principle pseudo-potential plane-wave method based on the density function theory,the geometrical structure,electronic structure and optical properties for CrSi2 doped rare earth element La are calculated and analyzed.The calculated results show that the lattice constants a,b,cincrease,the volume of lattice expands.The Fermi energy moves to the valences bands and the band gap narrows to 0.07 eV with doped.The density of state near the Fermi energy level is mainly composed of Cr-3d and Si-3p,La-5d accounted for only a small part.The static dielectric constantε1(0)increases significantly,from 28.98 to 91.69.The peak of ε2(ω)increases and moves to a lower energy,the optical absorption edge also moves to a lower energy,and the peak of optical absorption coefficient decreases.These results offer experimental and theoretical data for doping of CrSi2.
【Fund】: 贵州省科技厅自然科学基金项目(黔科合J字(2010)2001);; 贵州省教育厅自然科学基金项目(黔教科KY(2012)056号);; 贵州省科学技术厅、安顺市人民政府、安顺学院联合科技基金资金资助(黔科合J字LKA(2012)15号);; 贵州省教育厅2011市州地普通本科高校教育质量提升项目(黔高教发KY(2011)278号)
【CateGory Index】: O483
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