Predicted half-metallicity and ferromagnetism in the Fe (III) doped BaZrO3 perovskite: A theoretical insight

The variance in the magnetoelectric behavior of BaZrO3 owing to the doping of Fe (III) on the Zr-site has been studied based on density functional calculations. We can predict the structural parameters, electronic structure, and ferromagnetic properties of BaFexZr1-xO3 precisely deprived of considering any strong correlation effect in the calculations. The equilibrium structural parameters are accounted to be in concurrence with the former theoretical and experimental investigations. It is observed that the structural phase remained semiconducting cubic (Pm-3m) up to 12.5% of Fe content and transformed to a conducting tetragonal phase (P4/mmm) beyond that. Spin-polarized density of states and band-structure calculations have probed that pristine BaZrO3 is a wide-bandgap semiconductor and in a nonmagnetic state. The ground-energy-state of Fe3+ doped BaZrO3 compounds varies from half-metal to metal in a ferromagnetic state. In particular, the present calculations have correctly predicted half-metallicity in BaFexZr1-xO3 when doping concentrations were 12.5% and 25%. The half-metallic gap Delta(HM), which is the minimum of the lowest energy level of minority spin conduction bands relative to the Fermi level, and the absolute values of the topmost energy level of minority spin valence bands are estimated to be 0.55 eV in BaFe0.25Zr0.75O3 and 0.44 eV in BaFe0.5Zr0.5O3.

Automated summary

Based on density functional calculations, the impact of Fe (III) doping on BaZrO3 was explored, revealing a transition from a semiconducting cubic phase to a conducting tetragonal phase when Fe content exceeded 12.5%. Correct predictions of half-metallicity in BaFexZr1-xO3 were observed at doping concentrations of 12.5% and 25%.