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


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Mete E., Shaltaf R., Ellialtioglu S.

PHYSICAL REVIEW B, vol.68, no.3, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 68 Issue: 3
  • Publication Date: 2003
  • Doi Number: 10.1103/physrevb.68.035119
  • Title of Journal : PHYSICAL REVIEW B

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 d(o) 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.