Electronic and structural properties of a4dperovskite: Cubic phase ofSrZrO3

2003/04/30 by Ersen Mete, E. Mete, R. Shaltaf +2 · 1 citation
Materials Science · Physics and Astronomy · #Electronic and Structural Properties of Oxides #Ferroelectric and Piezoelectric Materials #Magnetic and transport properties of perovskites and related materials #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.68.035119

published as Phys. Rev. B 68, 035119 (2003) · 5 pages, 2 figures

arxiv created 2003/04/30 · openalex publication_date 2003/07/30 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

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 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.

Citations

• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• First-principles study of the structural, elastic, and electronic properties of the cubic perovskite BaHfO₃

Related

• First-principles study of cubic perovskites SrMO₃ (M = Ti, V, Zr and Nb)
• Theoretical investigation of the physical properties of cubic perovskite oxides SrXO₃ (X =Sc, Ge, Si)
• Electronic and optical properties of SrTiO3 perovskite using semi-local and hybrid first principles density functional theory
• Lattice Parameters and Bulk Modulus of SrTi_1-xMn_xO₃ Perovskites: A Comparison of Exchange-Correlation Functionals with Experimental Validation
• Holes' character and bond versus charge disproportionation in s-p ABX₃ perovskites