The electronic structure,densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show ...The electronic structure,densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV,the valence bands of BaSi2 are mainly composed of Si 3p,3s and Ba 5d,and the conduction bands are mainly composed of Ba 6s,5d as well as Si 3p. The static dielectric function ε1(0) is 11.17,the reflectivity n0 is 3.35,and the biggest peak of the absorption coefficient is 2.15×105 cm-1.展开更多
基金Supported by the National Natural Science Foundation of China (Grant Nos. 60566001 and 60766002)the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050657003)+3 种基金the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China (Grant No. (2005)383)the Specialized Fund of Nomarch for Excellent Talent of Science and Technology of Guizhou Province (Grant No. Z053114)the Scientific and Technological Projects for the Returned Overseas of Guizhou Province (Grant No. (2004)03)the Top Talent's Scientific Research Project of Organization Department of Guizhou Province (Grant No. Z053123)
文摘The electronic structure,densities of states and optical properties of the stable orthorhombic BaSi2 have been calculated using the first-principle density function theory and pseudopotential method. The results show that BaSi2 is an indirect semiconductor with the band gap of 1.086 eV,the valence bands of BaSi2 are mainly composed of Si 3p,3s and Ba 5d,and the conduction bands are mainly composed of Ba 6s,5d as well as Si 3p. The static dielectric function ε1(0) is 11.17,the reflectivity n0 is 3.35,and the biggest peak of the absorption coefficient is 2.15×105 cm-1.
