原子与分子物理学报Issue(4)：652-656,5.DOI:10.3969/j.issn.1000-0364.2014.04.026
稀土La掺杂CrSi2电子结构与光学性质的第一性原理研究
First principle study on electronic structure and optical properties of CrSi2 doped rare earth element La
摘要
Abstract
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 ,c increase,the volume of lattice expands.The Fermi energy moves to the valences bands and the band gap narrows to 0.07eV 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 ofε2 (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 do-ping of CrSi2.关键词
CrSi2/第一性原理/掺杂/电子结构/光学性质Key words
CrSi2/First principle/Doping/Electronic structure/Optical properties分类
数理科学引用本文复制引用
张忠政,张春红,闫万珺,周士芸,郭本华..稀土La掺杂CrSi2电子结构与光学性质的第一性原理研究[J].原子与分子物理学报,2014,(4):652-656,5.基金项目
贵州省科技厅自然科学基金项目(黔科合J 字(2010)2001) （黔科合J 字(2010）
贵州省教育厅自然科学基金项目(黔教科 KY (2012)056号) （黔教科 KY (2012）
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) （黔科合J 字 LKA (2012）
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) （黔高教发KY (2011）
