The electronic structure and Raman scattering from face-centered cubic LiF with three types of vacancies — an F-center, an $F^{\prime }$-center and a vacancy without electrons ($v_{\mathrm{F}}$) — has been calculated by means of hybrid exchange–correlation functional within density functional theory. Our modeling predicts the effective charge of $0.87e,1.50e$ and $0.10e$ on the defect, respectively. The F-center induces two in-gap energy levels for two spin states split by 3.4 eV, while the $F^{\prime }$-center and the $v_{\mathrm{F}}$ induce a single in-gap level 3.8 eV and 2.9 eV below the bottom of conduction band, respectively. The calculated Raman spectra are thoroughly discussed and are found to match well the earlier experimental data. Several peaks are found to shift consistently with the increase of the charge on the vacancy at the rate of about $-35{\mathrm{cm}}^{-1}/e$.

具有三种空位的面心立方LiF的电子结构和拉曼散射-F中心，$F^{\prime }$-中心和没有电子的空位（$v_{\mathrm{F}}$）-已通过密度泛函理论内的混合交换-相关泛函进行了计算。我们的模型可以预测$0.87Ë，1.50Ë$ 和 $0.10Ë$在缺陷上。所述˚F -center诱导两个隙能量水平两个自旋态由3.4eV的分割，而$F^{\prime }$-中心和 $v_{\mathrm{F}}$在导带底部下方分别感应出一个3.8 eV和2.9 eV的单个能隙水平。对计算得出的拉曼光谱进行了全面讨论，发现与早期实验数据非常吻合。发现几个峰值随空位电荷的增加而一致地移动，速率大约为$--35{\mathrm{厘米}}^{--\mathrm{1个}}/Ë$。