利用密度泛函理论框架下的第一性原理平面波超软赝势方法计算了立方晶相二氧化铪(c-HfO2)的电子结构, 得到了c-HfO2的总态密度、分波态密度和能带结构。经带隙校正后, 计算了c-HfO2的光学线性响应函数随光子能量的变化关系, 包括复介电函数、反射率、复折射率以及光学吸收系数, 并从理论上给出了c-HfO2材料光学性质与电子结构的关系。经比较发现, 对c-HfO2的电子结构和光学性质的计算结果与已有的实验数据和其它理论研究吻合得较好, 从而为c-HfO2光电材料的设计与应用提供了理论依据。同时, 计算结果也表明采用密度泛函理论的广义梯度近似来计算和预测c-HfO2材料的电子结构和光学性质是比较可靠的。

The electronic structures of c-HfO2 were calculated by using first-principles ultra-soft preudopotential approach of the plane wave based on the density function theory (DFT). The total density of state and partial density of states as well as the band structure of c-HfO2 were obtained. With band gap correction, the optical linear response functions of c-HfO2 as a function of photon energy were derived including the complex dielectric functions, reflectivity, complex refractive index and optical absorption coefficient. The relationships between optical properties and electronic structures of c-HfO2 were investigated. The calculated results are in agreement with the experimental value and other theoretical results, offering theoretical data for the design and application of optoelectronic materials of c-HfO2. It is also indicated that using DFT generalized gradient approximation (GGA) approach to calculate and predict the electronic structure as well as the optical properties of c-HfO2 is reliable.