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

E. Mete·R. Shaltaf·S. Ellialtioglu
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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 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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E. Mete, R. Shaltaf, S. Ellialtioglu. 2003-04-30. Electronic and Structural Properties of a 4d-Perovskite: Cubic Phase of SrZrO$_3$. https://doi.org/10.1103/physrevb.68.035119

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