科研之友
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摘要
We used first-principles calculations to investigate the existence and origin of the ferroelectric instability in the ABF(3) fluoroperovskites. While the ground states of most ABF(3) compounds are paraelectric (Pnma phase), we find that many fluoroperovskites have a ferroelectric instability in their high-symmetry cubic structure that is of similar amplitude to that commonly found in oxide perovskites. In contrast to the oxides, however, the fluorides have nominal Born effective charges, indicating a different mechanism for the instability. We show that the instability originates from ionic size effects, and is therefore in most cases largely insensitive to pressure and strain, again in contrast to the oxide perovskites. An exception is NaMnF3, where coherent epitaxial strain matching to a substrate with equal in-plane lattice constants destabilizes the bulk Pnma structure, leading to a ferroelectric, and indeed multiferroic, ground state with an unusual polarization/strain response.
- 出版日期2014-3-21
