Ba_2GaTaO_6的电子结构和光学性质  

Electronic and Optical Properties of Ba_2GaTaO_6

作　　者：廖建文[1] 杨传路[2] 

机构地区：[1]宜宾职业技术学院电子信息与控制工程系,四川宜宾644003 [2]鲁东大学物理与光电工程学院,山东烟台264025

出　　处：《河北师范大学学报（自然科学版）》2016年第3期215-219,共5页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(11174117;11374132)

摘　　要：基于第一性原理密度泛函理论研究了Ba_2GaTaO_6的电子结构和光学性质.以Fm3m空间群结构作为初始结构,对晶体几何结构进行了优化获得了稳定结构.通过能带结构、态密度和投影态密度分析了Ba_2GaTaO_6电子结构的特点.计算了吸收系数、反射系数、折射系数和光电导等随入射光频率的变化,对所得可见光和紫外光区的结果进行了重点分析.结果显示Ba_2GaTaO_6是一种对紫外线有强吸收的透明光学材料.The electronic and optical properties of Ba2GaTaO6 are investigated based on the first-principles density functional theory.The geometric structure of the crystal is optimized using the recent experimental structure with Fm3 mspace group as the initial structure.The optimization lattice parameters and the atomic positions are in good agreement with the experimental ones.The electronic properties are analyzed with the structure of the energy band,the density of state and the projected density of state.The absorption coefficient,the reflective and refractive index and the photoconductivity are also calculated,and a special treat has been given to the results in the visible and ultraviolet range.The results show that Ba2GaTaO6 is a good optical material with large absorption coefficient in the ultraviolet light and high transparence in the visible range.

关 键 词：密度泛函 电子结构 光学性质 宽带半导体 

分 类 号：O472.3[理学—半导体物理]