第一性原理研究锆酸锶电子结构和光学性质

First-Principle Study of Electronic Band Structure and Optical Properties of Strontium Zirconate

采用第一性原理方法研究钙态矿材料锆酸锶(SrZrO3)的电子结构和光学性质。SrZrO3的直接带隙及间接带隙的大小分别为3.53,3.80 eV,同时基于电子能带结构对SrZrO3的光导率、介电函数、反射谱、吸收谱、能量损失谱、折射系数和湮灭系数等光学性质进行分析,表明光导率在8.45,12.27 eV处存在O 2p→Zr 4d T2g及O2→44的带间跃迁。计算结果符合实验结果。

Electronic structure and optical properties in the core-leave spectra of strontium zirconate are studied by the first-principle under scissor approximation. The direct-and indirect-band gaps are equal to 3.53 and 3.80 eV, respectively. The complex dielectric function and optical constants, such as optical conductivity spectra, trum and reflectivity, absorption are calculat eV corresponding O 2p→Zr 4d T coefficient, refractive index, extinction coefficient, energy-loss speced. Distinct interband transitions are observed around 8.45 and 12.27 2g and O 2p→Zr 4d Eg transitions. Calculational results are in good agreement with experimental results.