Effective Hamiltonian Methods for Predicting the Electrocaloric Behavior of BaTiO3
Materials Science
2012-08-30 v1
Abstract
The perovskite crystal BaTiO3 is modeled using a first-principles based effective Hamiltonian and molecular dynamics simulations are performed to estimate the pyroelectric response. The electrocaloric temperature change, \DeltaT, is calculated for different temperatures and externally applied electric fields. It is found that it is possible to achieve a large \DeltaT, around 5-6 K, for a relatively small electric field gradient, less than 100 kV/cm, if the applied fields have a small absolute magnitude.
Cite
@article{arxiv.1208.5829,
title = {Effective Hamiltonian Methods for Predicting the Electrocaloric Behavior of BaTiO3},
author = {S. P. Beckman and L. F. Wan and Jordan A. Barr and Takeshi Nishimatsu},
journal= {arXiv preprint arXiv:1208.5829},
year = {2012}
}
Comments
5 pages, 3 figures, In Press at Materials Letters (2012)