摘要
As a single-phase multiferroic material, Fe3O4 exhibits spontaneous ferroelectric polarization below 38 K. However, the nature of the ferroelectricity in Fe3O4and effect of external disturbances such as strain on it remains ambiguous. Here, the spontaneous ferroelectric polarization of low-temperature mon- oclinic Fe3O4 was investigated by first-principles calculations. The pseudo-centrosymmetric FeB42- FEB43 pair has a different valence state. The noncentrosymmetric charge distribution results in fer- roelectric polarization. The initial ferroelectric polarization direction is in the -x and -z directions. The ferroelectricity along the y axis is limited owing to the symmetry of the Cc space group. Both the ionic displacement and charge separation at the FeB42-FeB43 pair are affected by strain, which further influences the spontaneous ferroelectric polarization of monoclinic Fe3O4. The ferroelectric polarization along the z axis exhibits an increase of 45.3% as the strain changes from 6% to -6%.
As a single-phase multiferroic material, Fe3O4 exhibits spontaneous ferroelectric polarization below 38 K. However, the nature of the ferroelectricity in Fe3O4and effect of external disturbances such as strain on it remains ambiguous. Here, the spontaneous ferroelectric polarization of low-temperature mon- oclinic Fe3O4 was investigated by first-principles calculations. The pseudo-centrosymmetric FeB42- FEB43 pair has a different valence state. The noncentrosymmetric charge distribution results in fer- roelectric polarization. The initial ferroelectric polarization direction is in the -x and -z directions. The ferroelectricity along the y axis is limited owing to the symmetry of the Cc space group. Both the ionic displacement and charge separation at the FeB42-FeB43 pair are affected by strain, which further influences the spontaneous ferroelectric polarization of monoclinic Fe3O4. The ferroelectric polarization along the z axis exhibits an increase of 45.3% as the strain changes from 6% to -6%.
基金
This work was supported by the National Natural Science Foundation of China （Grant Nos. 51671142 and U1632152） and the Key Project of the Natural Science Foundation of Tianjin City （Grant No. 16JCZDJC37300）.
