采用基于密度泛函理论的第一性原理研究了立方相结构钛酸钡(BaTiO3)晶体性能，分别从能量(价电荷密度、能带结构以及电子态密度图)、光学、及热力学角度开展了模拟计算。计算结果表明立方相BaTiO3属于直接带隙半导体材料，不稳定性来源于Ti和 O 原子之间的轨道杂化作用；光学计算表明，随着入射光能量的增加，反射分数呈无规则波动的形式，晶体的各向异性明显；在热力学方面，热焓和热容随温度升高而升高，自由能随温度升高而下降。
We investigated the energy characteristics,optical characteristics and thermodynamics factors which influences the material performance of the cubic barium titanate crystal phase structure using the first principle density functional method.The calculation results demonstrate that the cubic phase BaTiO3 is direct semicon-ductor and the instability derived from the orbital interaction between Ti and O atoms.With the increase of en-ergy,reflex points in the form of random fluctuation and the anisotropy of crystal clear.Enthalpy and heat ca-pacity varies with temperature rise,while free energy fall.
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