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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Cmcm空间群斜方SrHfO_3的电子结构和光学性质。计算得到的Cmcm斜方SrHfO_3的平衡晶格常数均与实验值相近。同时,计算得到了Cmcm斜方SrHfO_3的能带结构、态密度和电荷密度。结果表明,斜方SrHfO_3属于直接带隙氧化物,在Hf和O之间主要是共价键结合而在Sr和O之间主要呈现离子键特性。计算还得到了斜方SrHfO_3的复介电函数、折射率和消光系数等,且复介电函数的实部与虚部都与实验结果接近。
The electron structure and optical properties of the orthorhombic SrHfO_3 in the Cmcm space group were calculated by using the super-soft pseudopotential method based on the generalized gradient approximation plane wave theory in the framework of density functional theory (DFT). The calculated equilibrium lattice constants of the orthorhombic SrHfO_3 of Cmcm are close to the experimental ones. At the same time, the band structure, density of states and charge density of Cmcm rhombic SrHfO_3 were calculated. The results show that orthorhombic SrHfO_3 belongs to the direct band gap oxide, mainly covalently bonds between Hf and O, and mainly presents ion-bonding properties between Sr and O. The complex dielectric function, refractive index and extinction coefficient of SrHfO_3 were also calculated. The real part and the imaginary part of complex dielectric function are close to the experimental ones.