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

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2003-07-15

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Mete, E
Shaltaf, R
Ellialtıoğlu, Süleyman Şinasi

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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.

Subject Keywords

Condensed Matter Physics

URI

https://hdl.handle.net/11511/57899

Journal

PHYSICAL REVIEW B

DOI

https://doi.org/10.1103/physrevb.68.035119

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Graduate School of Natural and Applied Sciences, Article

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Citation Formats

E. Mete, R. Shaltaf, and S. Ş. Ellialtıoğlu, “Electronic and structural properties of a 4d perovskite: Cubic phase of SrZrO3,” PHYSICAL REVIEW B, pp. 0–0, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57899.