Charge effects in donor doped perovskite ferroelectrics

Abstract

Doping is a widely used method to tune physical properties of ferroelectric perovskites. Since doping can induce charges due to the substitution of certain elements, charge effects shall be considered in doped samples. To understand how charges can affect the system, we incorporate the dipole-charge interaction into our simulations, where the pinched hysteresis loops can well be reproduced. Two charge compensation models are proposed and numerically investigated to understand how lanthanum doping affect BaTiO$_{3}$'s ferroelectric phase transition temperature and hysteresis loop. The consequences of the two charge compensation models are compared and discussed.