Theoretical phase diagram of ultrathin films of incipient ferroelectrics

Abstract

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${}_3$.

arXiv comment4 pages, 2 figures

References in corpus (10)

• Physics of thin-film ferroelectric oxides
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• Phase transitions in BaTiO${}_3$ from first principles
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• Atomistic treatment of depolarizing energy and field in ferroelectric nanostructures
• First-principles study of the temperature-pressure phase diagram of BaTiO3
• Atomistic simulations of the incipient ferroelectric KTaO${}_3$

Cited by in corpus (3)

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• First-principles modeling of strain in perovskite ferroelectric thin films
• Metastability effects in strained and stressed SrTiO3 films