Charge effects in donor doped perovskite ferroelectrics

TL;DR

This paper investigates how charge effects from doping influence the ferroelectric properties of perovskites, using simulations to compare charge compensation models and their impact on phase transition and hysteresis behavior.

Contribution

It introduces and compares two charge compensation models to understand doping effects on BaTiO₃'s ferroelectric phase transition and hysteresis loops.

Findings

Charge effects significantly alter hysteresis loops.

Different charge compensation models lead to distinct phase transition behaviors.

Simulations accurately reproduce experimental hysteresis phenomena.

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.