摘要:
采用基于第一性原理密度泛函理论的平面波赝势方法,对0.5NdAlO_3-0.5CaTiO_3晶体进行结构优化,并对其能带结构,态密度和光学性质进行了理论计算.结构优化后晶格参数与实验数据相符合,误差小于1%;能带计算结果表明0.5NdAlO_3-0.5CaTiO_3为间接带隙,带隙值为0.52 eV;费米面附近的能带由Nd-4f,O-2p,Nd-4p,Al-3p,Ti-4d层的电子态密度确定.同时也计算了该结构的介电函数,反射率和复折射率等光学性质.
Abstract:
The optimized crystal structure,energy band,density of states,and optical properties of 0.5NdAlO3-0.5CaTiO3 are calculated by the plane wave ultrasoft pseudopotential method based on the first-principles density functional theory.The optimized crystal parameters are in good agreement with the experimental ones and the errors are less than 1%.The calculated energy band results indicate that 0.5NdAlO_3-0.5CaTiO_3 has an indirect band gap of 0.52 eV.The energy band near Fermi level is determined by the density of states of Nd-4f,0-2p,Nd-4p,Al-3p,Ti-4d electrons.Moreover,the dielectric function,reflectivity and refractive index of 0.5NdAlO_3-0.5CaTiO_3 are also calculated.
首页
登录
注册
下载: