Electronic and structural properties of a 4d perovskite Cubic phase of SrZrO3

Abstract

First-principles density-functional calculations are performed within the local-density approximation to study the electronic properties of SrZrO3, an insulating 4d perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d perovskite SrTiO3, which is also a d0 insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states, and charge-density distributions are obtained and a detailed comparison between their band structures is presented. The results are discussed also in terms of the existing data in the literature for both oxides