NaBr的电子结构和光学性质的密度泛函研究(英文)

Density Functional Study of Electronic Structural and Optical Properties of Sodium Bromide(NaBr)

利用基于密度泛函理论(DFT)的广义梯度近似(GGA)研究了NaB r的电子结构和光学性质,给出了其沿布里渊区高对称轴的能带结构、态密度(DOS)和分态密度(PDOS).并计算了介电函数ε(ω),反射率R(ω),能量损失函数L(ω),光吸收系数I(ω),光导率σ(ω),折射率n(ω),以及消光系数k(ω),用以讨论NaB r的光学性质.

The electronic structure and optical properties of sodium bromide （NaBr） are investigated by the density functional theory （DFT） with the generalized gradient approximation （GGA） for the exchange and correlation energy. The band structure along the higher symmetry axes in the Brillouin zone, the density of states （DOS） and the partial density of states （PDOS） are presented. The dielectric function ε（ω）, the reflectivity R （ω）, the energy-loss function L（ω）, the optical absorption coefficient I （to）, the optical conductivity σ （ ω ）, the refractive index n （ω） and the extinction coefficient k （ ω ）, were calculated for discussing the optical properties of NaBr.