Abstract
Abstract Iron-doped barium titanate (BaTiO 3 ) has been simulated taking into account cubic and tetragonal crystallographic lattices of the crystal. A quantum-chemical method based on the Hartree–Fock formalism has been used throughout the study. The calculated equilibrium structures of Fe-doped crystals reveal the defect-inward displacements of the Ti and O atoms whereas the shifts for the Ba atoms are encountered to be away with respect to the Fe impurity. According to the analysis of electron density population and electron band structure it is found that some unusual chemical bonding might take place between the Fe atom and its six adjacent O atoms. The role of Fe impurity in the ferroelectric polarization of the tetragonal BaTiO 3 crystal has been discussed too.
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