Electromechanical behavior of BaTiO3 from first principles
Materials Science
2009-10-30 v1
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
Cite
@article{arxiv.cond-mat/9712312,
title = {Electromechanical behavior of BaTiO3 from first principles},
author = {Alberto Garcia and David Vanderbilt},
journal= {arXiv preprint arXiv:cond-mat/9712312},
year = {2009}
}
Comments
3 pages, two-column style with 3 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_piez