The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30-900 K) and external electric fields (0-500kV/cm). As expected, a large adiabatic temperature change, ΔT, at the Curie temperature, TC, is observed. It is found that for single crystals of pure BaTiO33, the temperature range where a large ΔT is observed is narrow for small external electric fields (<50kV/cm). Large fields (>100kV/cm) may be required to broaden the effective temperature range. The effect of crystal anisotropy on the ECE ΔT is also investigated. It is found that applying an external electric field along the  direction has a larger ECE than those along the  and  directions.
- First-principles effective hamiltonian
- Phase transition
ASJC Scopus subject areas
- Physics and Astronomy(all)