Ba0.5Ca0.5ZrO3电子结构和光学性质的第一性原理研究

从第一性原理出发,利用密度泛函理论体系下的广义梯度近似,研究了Ba0.5Ca0.5ZrO3的电子结构和光学性质.计算得到该晶体的晶格常数为4.1823 A,且此材料是一种间隙的半导体材料,价带和导带都来源于Ba原子、Ca原子、Zr原子的d态和O原子的p态电子间的杂化.吸收系数为105 cm-1量级,且吸收主要集中在低能区.静态折射率为1.79,能量损失峰出现在10.8 eV处.该研究结果为Ba0.5Ca0.5ZrO3光电材料的设计和应用提供了理论依据.

First-principles study of the electronic structures

From the first-principles method, the electronic structure and optical properties of Ba0.5Ca0.5ZrO3 have been investigated by the density function theory with the generalized gradient approximation. The calculated results show that the crystal lattice constant is 4.1823 Å and Ba0.5Ca0.5ZrO3 is an indirect-band-gap semiconductor, also valance band conduction band are derived from the hybridization between the d states of the Ba atom, Ca atom ,Zr atom and O atom of p-state electron. The absorption coefficient for the 105cm-1 order of magnitude, and the absorption is mainly concentrated in the low energy region. The static refractive index is 1.79 and the energy loss peak is located at 10.8eV. The above results offer thoretical data for the design and application of the optoelectronic material Ba0.5Ca0.5ZrO3.