第一性原理计算B-Nb_2O_5晶体的电子结构和光学性质

First-Principles Study on the Electronic Structure and Optical Properties of B-Nb_2O_5

采用第一性原理的GGA/PBE算法计算了B-Nb_2O_5晶体的电子结构和光学性质。结果表明B-Nb_2O_5是n型宽禁带且具有较强金属特性的半导体材料,禁带宽度为2.622eV,利用能带和态密度的计算结果从电子微观结构分析了介电函数、吸收系数、折射率、反射率和能量损失函数之间的关系,为B-Nb_2O_5提供了更加深入的理论依据,计算结果符合较好。

Electronic structure,optical properties of B-Nb_2O_5 have been calculated by using the first-principles pseudopotential plane wave method.As shown by the results,B-Nb_2O_5 was predicted to be a N-typet wide band gap with a strong metal properties of the semiconductor material.The band gap of 2.622 eV,The calculated results are in good agreement with the experimental data.The relationship between the dielectric function,absorption,refractivity index,the reflectivity and loss function is analyzed by using the energy band and the state density calculations.