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research article

Role of high-order electromechanical coupling terms in thermodynamics of ferroelectric thin films

Kvasov, Alexander  
•
Tagantsev, Alexander K.
2013
Physical Review B

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 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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Type
research article
DOI
10.1103/PhysRevB.87.184101
Web of Science ID

WOS:000318512500002

Author(s)
Kvasov, Alexander  
Tagantsev, Alexander K.
Date Issued

2013

Publisher

American Physical Society

Published in
Physical Review B
Volume

87

Issue

18

Article Number

184101

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
October 1, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/95393
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