First-principles study of the structural, electronic and optical properties of MgF2

MgF2 is a compound, which is transparent for the entire spectrum ranging from ultraviolet to infrared is a good candidate for ultraviolet applications. In this work, we have studied the structural, electronic and optical properties of MgF2 by the first principles method of FP-LMTO method based on the density functional theory DFT in three phases in which our material is likely to crystallize. We also verified the phase transitions. The most remarkable is the similarity between the properties of the three phases at all levels (gaps, optical constants, ionicity). The comparison between our results and the literature has shown satisfactory agreement.