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• W2336064134 abstract "Abstract The crystal structure, ferroelectric polarization, magnetism, and electronic structure in Fe-substituted tetragonal BiCoO 3 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 BiCoO 3 system. Using the point charge model, the ferroelectric polarizations are predicted to be as high as 165 and 163 μC/cm 2 for 25% and 50% Fe substitution. Electronic band structures reveal that the Fe-substituted BiCoO 3 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." @default.
• W2336064134 created "2016-06-24" @default.
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• W2336064134 date "2016-06-01" @default.
• W2336064134 modified "2023-09-24" @default.
• W2336064134 title "Potential multiferroic materials of Fe-substituted BiCoO3: An ab initio study" @default.
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• W2336064134 doi "https://doi.org/10.1016/j.commatsci.2016.03.030" @default.
• W2336064134 hasPublicationYear "2016" @default.
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