First-principles calculations on the electronic structure and optical properties of BaSi_2

作     者：ZHAO FengJuan XIE Quan CHEN Qian YANG ChuangHua 

作者机构：Institute of New type Optoelectronic Materials and TechnologyGuizhou UniversityGuiyang 550025China College of Electronic Science and Information TechnologyGuizhou UniversityGuiyang 550025China 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2009年第52卷第4期

页      面：580-586页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 

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) 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) 

主　　题：BaSi_2 electronic structure optical properties first-principles 

摘      要：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.