BaHf0.5Ti0.5O3电子结构与光学性质的第一性原理研究

基于密度泛函理论体系下的广义梯度近似（GGA），利用第一性原理方法研究了BaHf0.5Ti0.5O3的电子结构和光学性质．计算结果表明，BaHf0.5Ti0.5O3是一种间隙的半导体材料，其导带底主要由Ba、Hf和Ti的d态电子构成，价带顶则主要由O的p态、Hf 和Ti的d态电子构成；理论计算的介电函数最高峰的峰位与实验结果吻合较好，相对误差小于4%；吸收系数最大峰值为2.43×105cm-1，且吸收主要集中在低能区，静态折射率为2.01，能量损失峰出现在13.24eV处．研究结果为BaHf0.5Ti0.5O3光电材料设计与应用提供了理论依据．

First-principles study on the electronic structures and optical properties of BaHf0.5Ti0.5O3

The electronic structure and optical properties of BaHf0.5Ti0.5O3 have been investigated by the first-principles method based on the density function theory with the generalized gradient approximation. The calculated results show that BaHf0.5Ti0.5O3 is an indirect-band-gap semiconductor, and the lower part of the conduction band is dominated by the Ba, Hf, and Ti d states, while the top of the valence band is mainly composed of O p states, Hf and Ti d states. The calculated values of the highest peak locations of dielectric function agree well with the experimental values, and the relative error of them is less than 4%. The biggest peak of absorption coefficient is 2.43×105 cm-1, and the absorption is mainly concentrated in the low energy region. The static refractive index is 2.01 and the energy loss peak is located at 13.24eV. The above results offer theoretical data for the design and application of the optoelectronic material BaHf0.5Ti0.5O3.