Band structure and dielectric properties of orthorhombic SrZrO 3

Abstract

Ab initio density functional theory has been used to study the electronic band structure, k = 0 (zone center) vibrational modes, and dielectric properties of the crystalline high- κ perovskite oxide SrZrO 3. The frequencies of the k = 0 normal modes are computed by the linear response technique and then grouped according to their symmetry. The dielectric intensity of each IR-active mode has been determined. It is found that the calculated orientationally averaged static dielectric constant ε 0 = 21.49 is in good agreement with experiment.