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Can we trust the temperature - misfit strain thin film phase diagrams?
- Publication Year :
- 2012
-
Abstract
- 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.
- Subjects :
- Condensed Matter - Materials Science
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1204.2958
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.87.184101