Effective Hamiltonian Methods for Predicting the Electrocaloric Behavior of BaTiO3
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, , is calculated for different temperatures and externally applied electric fields. It is found that it is possible to achieve a large , 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.
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