Abstract
In this study, we employ density functional theory calculations to investigate the electronic band structures, density of states, and magnetic properties of pure BaTiO3 and Zr-doped BaTiO3 compounds. The intrinsic BaTiO3 compound exhibits an indirect band gap of 1.80 eV, which is larger than the range of 1.61–1.71 eV observed for Zr-doped BaTiO3. By systematically exploring the Zr substitution at different Ti sites, we analyze the impact of Zr doping on the electronic structure of BaTiO3 materials. The introduction of Zr doping induces significant modifications in the band structure and density of states, resulting in the emergence of new energy levels within the band gap. These findings enhance the understanding of the electronic properties of BaTiO3 and Zr-doped BaTiO3 materials, paving the way for potential applications in electronic and optical devices.
Published Version
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