Theoretical phase diagram of ultrathin films of incipient ferroelectrics

Details Theoretical phase diagram of ultrathin films of incipient ferroelectrics Theoretical phase diagram of ultrathin films of incipient ferroelectrics

2007-02-12

arxiv.org/abs/cond-mat/0702285v1

Physics

Condensed Matter

Materials Science

4 pages, 2 figures

Scientific paper

10.1063/1.2748844

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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