Electromechanical behavior of BaTiO3 from first principles
- 8 June 1998
- journal article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 72 (23) , 2981-2983
- https://doi.org/10.1063/1.121514
Abstract
Using an effective Hamiltonian parametrized from first principles, Monte Carlo simulations are performed in order to study the piezoelectric response of BaTiO3 in the ferroelectric tetragonal phase as a function of temperature. The effect of an electric field on the phase behavior is also illustrated by a simulation of the transformation of a rhombohedral domain into a tetragonal one under a strong field.Keywords
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