钠在320GPa高压下的电子结构和光学性质的第一性原理研究

Electronic Structure and Optical Properties of Sodium at 320 GPa High Pressure Studied from First Principles

利用基于密度泛函理论(DFT)的广义梯度近似(GGA)研究了320 GPa高压下钠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),用以讨论高压下钠的光学性质。

The electronic structure and optical properties of sodium （Na） at 320GPa high pressure are investigated by the density functional theory （DFF） 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）, reflectivity R（ω）, energy-loss function L（ω）, optical absorption coefficient I（ω）, optical conductivity σ（ω）, refractive index n（ω） and extinction coefficient k（ω） were calculated for discussing the optical properties of Na at 320 GPa high pressure.