Direct molecular dynamics simulation of electrocaloric effect in BaTiO3

Abstract

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--500 kV/cm). As expected, a large adiabatic temperature change, Delta-T, at the Curie temperature, T_C, is observed. It is found that for single crystals of pure BaTiO3, the temperature range where a large Delta-T is observed is narrow for small external electric fields (<50 kV/cm). Large fields (>100 kV/cm) may be required to broaden the effective temperature range. The effect of crystal anisotropy on the ECE Delta-T is also investigated. It is found that applying an external electric field along the [001] direction has a larger ECE than those along the [110] and [111] directions.

5 pages, 5 figures

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• Polarization rotation and the electrocaloric effect in barium titanate
• Tailoring the electrocaloric effect by internal bias fields and field protocols
• The impact of hysteresis on the electrocaloric effect at first-order phase transitions
• Elastocaloric response of PbTiO3 predicted from a first-principles effective Hamiltonian
• Enhancement of electrocaloric response through quantum effects
• Tuning the caloric response of BaTiO${}_3$ by tensile epitaxial strain
• Electric field direction dependence of the electrocaloric effect in BaTiO3