BaZrO3和CaZrO3能带和光学性质的第一性原理研究

采用基于密度泛函理论基础上的CASTEP软件包，计算了BaZrO3和CaZrO3的能带以及光学性质.计算得到BaZrO3直接带隙和间接带隙分别为3.49 eV和3.23eV，CaZrO3直接带隙和间接带隙分别为3.73 eV和3.38 eV.对这两种材料的介电函数、吸收系数、反射系数、折射系数、湮灭系数和能量损失系数等光学系数进行了计算，并基于电子能带对光学性质进行了解释.得出，光学特性的异同是由于其内部微观结构上的异同所引起的.

First-principles study of band structures and optical properties of BaZrO3 and CaZrO3

By using CASTEP software package within density-functional theory, band structures and optical properties of BaZrO3 and CaZrO3 were calculated. Direct and indirect band gaps of BaZrO3 were calculated to be 3.49 eV and 3.23 eV, respectively. Direct and indirect band gaps of CaZrO3 were calculated to be 3.73 eV and 3.38 eV, respectively. Optical functions of these two materials, such as Complex dielectric constants, absorption coefficient, reflectivity, refractive index, extinction coefficient and energy - loss function, were calculated and analyzed on the electronic band structures. Draws the conclusion that similarities and differences of internal microscopic structure result in similarities and differences of the optical properties of these two materials.