Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1559878 | Computational Materials Science | 2016 | 8 Pages |
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
Authors
Xing Ming, Qiheng Hu, Fang Hu, Fei Du, Yingjin Wei, Gang Chen,