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Spontaneous ferroelectricity in strained low-temperature monoclinic Fe3O4: A first-principles study |
Xiang Liu, Wen-Bo Mi( ) |
| Tianjin Key Laboratory of Low Dimensional Materials Physics and Processing Technology, School of Science, Tianjin University, Tianjin 300354, China |
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Abstract As a single-phase multiferroic material, Fe3O4 exhibits spontaneous ferroelectric polarization below 38 K. However, the nature of the ferroelectricity in Fe3O4 and effect of external disturbances such as strain on it remains ambiguous. Here, the spontaneous ferroelectric polarization of low-temperature monoclinic Fe3O4 was investigated by first-principles calculations. The pseudo-centrosymmetric FeB42−FeB43 pair has a different valence state. The noncentrosymmetric charge distribution results in ferroelectric 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%.
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| Keywords
spontaneous ferroelectric polarization
charge ordering
biaxial strain
Berry phase
modern theory of polarization
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Corresponding Author(s):
Wen-Bo Mi
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Issue Date: 19 January 2018
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