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

Abstract The geometric structure, electronic and optical properties of MgF 2 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 MgF 2 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 MgF 2 system are enhanced because of the doping. The modulation action on the refractive index of MgF 2 indicates potential application of the forbidden bandwidth doping in optical devices.