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

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Mete E., Shaltaf R., Ellialtıoğlu S. Ş.

Physical Review B - Condensed Matter and Materials Physics, vol.68, no.3, pp.351191-351194, 2003 (SCI-Expanded) identifier identifier


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.