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基于密度泛函理论框架下的平面波超软赝势方法,分别计算了102GPa压力下LiF理想晶体、含Li-1空位和F+1空位点缺陷晶体时的电子结构和光学性质.结果表明: 空位点缺陷的存在使得LiF能隙中出现了缺陷态;在可见光范围内,空位点缺陷的存在不会影响LiF的高压光吸收性(吸收系数仍为零); 在紫外光波段,Li-1空位存在时在约99—114 nm波段内出现了弱的吸收, F+1空位存在时在约99—262 nm波段内出现了明显的吸收; Li-1,F+1两种空位分别存在时对LiF的反射谱和能量损失谱产生的影响都集中在紫外光区,与对光吸收产生的影响相似.By using the ultra-soft pseudo-potential approach of the plane wave based on the density-functional theory, the electronic structures and optical properties of LiF with Li-1 and F+1 vacancies are calculated. The results indicate that: (1) the presence of the vacancy causes defective states within the band gap of LiF; (2) the optical absorption of LiF in the visible-light region is not influenced by the vacancy point-defect (absorption coefficients are still zero); (3) in the ultra-violet region, the weak absorption induced by the Li-1 vacancy, appears within ~99—114nm, and the relatively strong absorption induced by the F+1 vacancy exists in the range of 99—262nm; (4) effects of the Li-1 and F+1 vacancy on reflectivity and loss-function show mainly in the ultra-violet region, which is similar to those of optical absorption.
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Keywords:
- LiF /
- first principles /
- vacancy point-defect /
- optical transparency







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