Electromechanical behavior of BaTiO3 from first principles

Details Electromechanical behavior of BaTiO3 from first principles Electromechanical behavior of BaTiO3 from first principles

1997-12-29

arxiv.org/abs/cond-mat/9712312v1

Physics

Condensed Matter

Materials Science

3 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.phys

Scientific paper

10.1063/1.121514

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.

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