基于第一性原理研究Ta_2AlC的电子结构和光学性质

First-principle Study of Electronic Structure and Optical Properties of Ta_2AlC

采用基于密度泛函理论的第一性原理计算软件Materials Studios 5.5的CASTEP软件包,分别计算了Ta2AlC的电子结构和光学结构,从电子结构角度分析光学性质的变化规律。从能带结构分析结果可知,Ta2AlC是电导体。结合Ta2AlC的电子结构可知,其介电常数峰值是由Tad和Cs的轨道间电子的跃迁产生的。Ta2AlC在可见光区的反射率变化幅度小,说明它可以作为一种温度控制涂层材料。Ta2AlC在紫外光区呈现出较大的反射率,说明它是一种潜在的防紫外线材料。

The electronic structure and optical properties of Ta2AlC have been calculated respectively by the first principles method CASTEP（ Cambridge Sequential Total Energy Package） code of Materials Studios 5. 5 based on density function theory. Furthermore,the charge regulation of the optical properties has been studied on the basis of the electronic structure. The calculated results of the band structure show that Ta2AlC is a electronic conductor. With the electronic structure of Ta2AlC,it found that the dielectric constant peak was resulted from the electron transitions from Ta d states to Cs states. The reflectivity of Ta2AlC had the little chang rang in the visible region,indicating that it will be a temperature control coating material. The reflectivity is very high in the ultraviolet region,indicating that it will be a potential anti-ultraviolet ray material.