First-principles effective Hamiltonian simulation of ABO3-type perovskite ferroelectrics for energy storage application

Dielectric materials with high power density and energy density are eagerly desired for the potential application in advanced pulsed capacitors. Here, we present the first-principles effective Hamiltonian simulation of perovskite ferroelectrics BaTiO3, PbTiO3, and KNbO3 in order to better predict and design materials for energy storage application. The lattice constant, dielectric constant and ferroelectric hysteresis, and energy-storage density of BaTiO3, PbTiO3, and KNbO3 were calculated with the consideration of the effects of temperature and external electric field.