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CaB₆电子结构及光学性质的第一性原理计算

First-principles calculation on the electronic structure and optical properties of CaB₆

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【Author】 XIAO Li-Hua~(1,2),FU Yun-Chang~1,SU Yu-Chang~2,ZHANG Peng-Fei~2,PENG Ping~3 (1.Faculty of Science,Kunming University of Science and Technology,Kunming 650093,China; 2.School of Material Science and Engineering,Central South University,Changsha 410083,Chinas 3.School of Material Science and Engineering,Hunan University,Changsha 410082,China)

【机构】昆明理工大学理学院；中南大学材料科学与工程学院；湖南大学材料科学与工程学院；

【摘要】采用基于密度泛函理论的第一性原理的分子动力学方法系统地计算了温度为300K时CaB6基态的电子结构、态密度和光学性质.能带结构分析表明CaB6属于一种直接带隙半导体;其导带主要由Ca的3d态电子构成,价带主要由B的2p态电子构成,静态介电常数ε₁（0）=7.8,折射率n（0）=2.8,吸收系数最大峰值为4.37×10⁵cm^-1;并利用计算的能带结构和态密度分析了CaB6的介电函数、折射率、反射谱及消光系数等光学性质,研究结果为CaB₆光电材料和核控制材料的设计和应用提供了理论依据.更多还原

【Abstract】 The electronic structure and optical properties of CaB₆ have been calculated using the firstprinciple density function theory molecular dynamics method.The results of band structure show that CaB₆ is a direct semiconductor material at 300 K.The density of state is mainly composed of Ca 3d and B 2p with the static dielectric function ε₁（0）of 7.8,the reflectivity n（0）of 2.8,and the biggest peak of absorption coefficient of 4.37×10⁵ cm^-1.Moreover,the complex dielectric functions,refractive index, reflection spectra and extinction coefficient of CaB₆ are analyzed in terms of calculated band structure and density of state.The results offer theoretical data for the design and application of the optoelectronic and nuclear-control material CaB₆.更多还原