论文部分内容阅读
In this paper,we studied the band structure,electron density and optical properties of SrI2 and SrI2(Eu)by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The electronic structure and optical properties of SrI2 and SrI2(Eu)were investigated by the density functional theory(DFT)with the generalized gradient approximation(GGA)for the exchange and correlation energy.The band structure along the higher symmetry axes in the Brillouin zone,the density of states(DOS)and the partial density of states(PDOS)were presented.The band gap decreases and the energy band contracts to some extent with the doping concentration increasing.The dielectric function,reflectivity,optical absorption coefficient and refractive index were calculated for discussing the optical properties of SrI2 and SrI2(Eu).