Structural and electronic properties of Fe-doped BaTiO3 … We have performed first principles calculations of Fe-doped BaTiO3 and SrTiO3. Dopant formation energy, structure distortion, band structure and density of states have been computed. The dopant formation energy is found to be 6.8 eV and 6.5 eV for Fe-doped BaTiO3 and SrTiO3 respectively.
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