Influence of fluorine desorption on electronic structure of CaF2—LCAO slab calculations

摘要: Abstract The electronic structure of a 12 molecular layer slab CaF 2 with fluorine ions desorbed from the (111) surface was calculated using LCAO method. During experimental investigations this very often undergoes either electron beam bombardment or uv radiation illumination. It has been already proved that such treatment leads to desorption. Using standard procedure semiempirical parameters, reproduce well bulk crystal, we obtained an additional band states inside energy gap, valence and conduction bands almost unchanged. position on scale width new correspond loss spectra (EELS) for .