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-κperovskite oxide SrZrO₃. 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 ε⁰=21.49 is in good agreement with experiment.