Electronic and structural properties of a 4d perovskite: Cubic phase of SrZrO3
Physical Review B - Condensed Matter and Materials Physics, vol.68, no.3, pp.351191-351194, 2003 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 68 Issue: 3
- Publication Date: 2003
- Doi Number: 10.1103/physrevb.68.035119
- Journal Name: Physical Review B - Condensed Matter and Materials Physics
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.351191-351194
- Open Archive Collection: AVESIS Open Access Collection
- TED University Affiliated: No
Abstract
First-principles density-functional calculations are performed within the local-density approximation to study the electronic properties of SrZrO 3, 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.