四方晶相HfO_2在(100)和(001)方向上光学特性的理论计算

文章采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了四方晶相Hf0_2的电子结构.经带隙校正后,计算了四方晶相Hf0_2在(100)和(001)方向上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、复折射率、吸收光谱以及反射光谱.计算结果表明四方晶相Hf0_2在(100)和(001)方向上具有明显的光学各向异性,并且具有从紫外到红外的透明区域.文中计算结果与其它文献报道的计算结果及实验值都吻合较好,由此说明采用密度泛函理论的广义梯度近似来计算HfO_2材料的光学特性是可信的.

Exploring Theoretically Relationships between Electronic Structure and Optical Properties of Tetragonal HfO_2 Crystal for Polarization Directions(100) and (001)

Section 2 of the full paper explains in some detail the results of our exploration.Subsection 2.1 studies the electronic structure of tetragonal Hf0_2 with the plane-wave ultrasoft pseudopotential technique based on the density functional theory(DFT).Subsection 2.2 analyzes relationships between electronic structure and optical properties of tetragonal Hf0_2 crystal along the polarization directions(100)and(001).The core of subsection 2.2 consists of:(1)with band gap correction,the optical linear response functions as a function of photon energy are derived,including the complex dielectric function,complex refractive index,absorption coefficients and reflectivity of the tetragonal Hf0_2 for polarization directions(100)and(001);(2)the calculation results,presented in Figs.3 through 6 and Table 1,and their analysis show preliminarily that tetragonal Hf0_2 has significant optical anisotropy in the polarization directions(100)and(001)and that tetragonal HfO_2 has high transmission from ultraviolet to infrared.The calculation results in subsection 2.2 are in agreement with previous calculation results and experimental data.The relationships between electronic structure and optical properties,obtained through analysis of the calculation results in Table 1,are summarized in the paragraph just below Table 1.