Abstract
Attempting to validate our report of a spontaneous polarization in range of 150 μ C/cm 2 in BiFeO 3 (BFO) films, which is the largest measured to date in any ferroelectric material, we have performed first-principles calculations on BFO structures with rhombohedral and tetragonal symmetry. We have shown that the optimal tetragonal structure of BFO has a giant tetragonality ratio of 1.26 and can be obtained experimentally in BFO films deposited on La-doped SrTiO 3 substrates. The spontaneous polarization calculated ab initio for this structure is 143.5 μ C/cm 2 , matching well the experimental result and suggesting that such giant values should no longer be considered surprising for BFO.
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