Article ID Journal Published Year Pages File Type
1559878 Computational Materials Science 2016 8 Pages PDF
Abstract
The crystal structure, ferroelectric polarization, magnetism, and electronic structure in Fe-substituted tetragonal BiCoO3 at concentrations of 25% and 50% are investigated within the framework of density functional theory. The C-type antiferromagnetic (AFM) spin configurations with intra-layer AFM coupling interactions are energetically favorable among all the considered magnetic ordering states. Fe substitutions produce 1 μB net magnetic moment in Fe-substituted BiCoO3 system. Using the point charge model, the ferroelectric polarizations are predicted to be as high as 165 and 163 μC/cm2 for 25% and 50% Fe substitution. Electronic band structures reveal that the Fe-substituted BiCoO3 systems are ferrimagnetic insulator. Present first-principles calculation results demonstrate that Fe substitutional doping may produce multiferroic materials simultaneously showing ferrimagnetic and excellent ferroelectric properties.
Related Topics
Physical Sciences and Engineering Engineering Computational Mechanics
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