First-principles study of electrical structures and optical properties of Ag or Au doped MgF2 crystal

The geometric structure, electronic and optical properties of MgF2 crystal mixed with Ag, Au are obtained by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory (DFT). The calculation results show that the doping of Ag and Au diminishes of the MgF2 system and the occurrence of half-metallic properties with a greater influence of Au than Ag. In addition, the refractive index and absorption coefficient of the MgF2 system are enhanced because of the doping. The modulation action on the refractive index of MgF2 indicates potential application of the forbidden bandwidth doping in optical devices.