单斜晶相HfO2电子结构与光学性质的第一性原理计算

he electronic structures of m-HfO2 are calculated by using first-principles ultra-soft preudopotential approach of the plan wave based upon the density function theory. The total density of state and partial density of states as well as the band structure of m-HfO2 was presented. With band gap correction, the optical linear response functions of m-HfO2 as a function of photon energy were derived including the dielectric functions, reflection spectra, refractive index and optical absorption coefficient. The theoretical results are in good agreement with the experimental values.