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arxiv: cond-mat/0702285 · v1 · submitted 2007-02-12 · ❄️ cond-mat.mtrl-sci · cond-mat.other

Theoretical phase diagram of ultrathin films of incipient ferroelectrics

classification ❄️ cond-mat.mtrl-sci cond-mat.other
keywords filmsphaseultrathindiagramferroelectricsincipientktaopertsev
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We have used a first-principles-based scheme to compute the temperature-versus-misfit strain ``Pertsev'' phase diagram of ultrathin films of {\sl incipient} ferroelectric KTaO$_3$. Our results suggest that, at variance with the bulk material, KTaO$_3$ ultrathin films cannot be described as quantum paraelectrics. Rather, the behavior of the films is largely determined by surface/interface effects that favor ferroelectricity and the imperfect screening of the depolarizing fields. This leads to Pertsev phase diagrams that are qualitatively similar to those of {\sl normal} ferroelectrics such as BaTiO$_3$.

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