Charge effects in donor-doped perovskite ferroelectrics
Charge effects in donor-doped perovskite ferroelectrics
复制标题
供体掺杂钙钛矿铁电体中的电荷效应
DOI：
10.1111/jace.17270
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发表时间：
2020
影响因子：
3.9
通讯作者：
Jia Chun-Lin
中科院分区：
文献类型：
--
作者：
Liu Jia;Liu Laijun;Zhang Jiale;Jin Li;Wang Dawei;Wei Jie;Ye Zuo-Guang;Jia Chun-Lin
掺杂是一种广泛使用的调节铁电钙钛矿物理性质的方法。由于掺杂可以诱导有效电荷，因此了解电荷如何影响掺杂钙钛矿的化学和物理性质是很重要的。本文提出了两种电荷补偿模型，通过在有效哈密顿量中加入电荷偶极相互作用，这是以前没有做过的，并数值研究了镧掺杂如何影响BaTiO3的铁电相变温度和磁滞回线。比较和讨论了电荷补偿模型的结果，揭示了一些Ti4+离子转变为Ti3+的电子补偿机制是理解供体掺杂钙钛矿的关键。
Doping is a widely used method to tune the physical properties of ferroelectric perovskites. Since doping can induce effective charges, it is important to understand how charges affect the chemical and physical properties of the doped perovskites. Here, we propose two charge compensation models, by adding the charge‐dipole interaction to the effective Hamiltonian, which has not been done previously, and numerically investigate how lanthanum doping affects the ferroelectric phase transition temperature and the hysteresis loop in BaTiO3. The consequences of the charge compensation models are compared and discussed, revealing that the electron compensation mechanism with some Ti4+ions changing to Ti3+is critical to understanding the donor‐doped perovskites.