Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO$_3$

Details Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO$_3$ Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO$_3$

2003-04-30

arxiv.org/abs/cond-mat/0304703v1

Phys. Rev. B 68, 035119 (2003)

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages, 2 figures

Scientific paper

10.1103/PhysRevB.68.035119

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 SrTiO$_3$, which is also a d^0-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.

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