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arxiv: 1204.2958 · v4 · pith:G6UTBT2Fnew · submitted 2012-04-13 · ❄️ cond-mat.mtrl-sci

Can we trust the temperature - misfit strain thin film phase diagrams?

classification ❄️ cond-mat.mtrl-sci
keywords electromechanicalthinenergyexpansionfilmhigh-orderinteractionsmethods
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Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte-Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that these methods can suffer from a substantial inaccuracy unless higher-order electromechanical interactions are not taken into account. The high-order electromechanical couplings strongly renormalize the sixth-power polarization terms of the thermodynamic energy expansion. In this paper, apart from the general statement, we illustrate it with an example of a temperature - misfit strain phase diagram of a BaTiO3 thin film derived with high-order electromechanical interactions evaluated using first principles calculations.

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