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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-HfO材料的电子结构和光学性质是比较可靠的。
The electronic structures of cubic c-hafnium oxide (c-HfO2) were calculated by first-principles plane-wave super soft pseudopotential method in the framework of density functional theory. The total and cesium density of c-HfO2 Band structure. After band gap correction, the relationship between the optical linear response function of c-HfO2 and photon energy is calculated, including the complex dielectric function, reflectivity, birefringence and optical absorption coefficient, and the c-HfO2 Relationship between optical properties and electronic structure of materials. The calculated results of the electronic structure and the optical properties of c-HfO2 are in good agreement with the existing experimental data and other theoretical studies, which provides a theoretical basis for the design and application of the c-HfO2 photoelectric material. At the same time, the calculation results also show that using generalized gradient approximation of density functional theory to calculate and predict the electronic structure and optical properties of c-HfO material is more reliable.