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77649114546
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Our calculations show that the energy of the corundum-type structure is too high compared with the ferroelectric structure by about 3 eV, and thus cannot be the paraelectric phase. In contrast, the centrosymmetric perovskite-type (R3̄c) structure gives a very reasonable energy difference, and is therefore adopted in our analysis.
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28
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77649103488
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note
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3+ sites, respectively.
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31
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3 that does not have the perovskite structure (P6̄cm).[24]
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3 that does not have the perovskite structure (P6̄cm).[24]
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