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arXiv · cond-mat/9712312

Electromechanical behavior of BaTiO3 from first principles

Alberto Garcia·David Vanderbilt
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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.

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Alberto Garcia, David Vanderbilt. 1997-12-29. Electromechanical behavior of BaTiO3 from first principles. https://doi.org/10.1063/1.121514

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