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arXiv 1206.0696cond-mat.mtrl-sci
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Ba(Zr,Ti)O $_3$弛豫体的第一性原理研究

Finite-Temperature Properties of Ba(Zr,Ti)O$_3$ Relaxors From First Principles

A. R. Akbarzadeh, S. Prosandeev, Eric J. Walter, A. Al-Barakaty, L. Bellaiche

摘要:

采用第一性原理方法研究了Ba(Zr,Ti)O $_3$弛豫铁电体的温度特性。该方案的使用提供了重要的,未解决的和/或有争议的问题的答案,如:什么不同的临界温度通常发现在弛豫对应?弛豫子中真的存在极性纳米区吗?如果是的话,它们只在化学有序区域内形成吗?弛豫行为的发生是否需要反铁电性的发展?随机场和随机应变真的是导致弛豫行为的机制吗?如果不是,这些机制是什么?这些{ \it ab-initio-based}计算也导致了对弛豫子的深入微观洞察。

英文摘要:

A first-principles-based technique is developed to investigate properties of Ba(Zr,Ti)O$_3$ relaxor ferroelectrics as a function of temperature. The use of this scheme provides answers to important, unresolved and/or controversial questions, such as: what do the different critical temperatures usually found in relaxors correspond to? Do polar nanoregions really exist in relaxors? If yes, do they only form inside chemically-ordered regions? Is it necessary that antiferroelectricity develops in order for the relaxor behavior to occur? Are random fields and random strains really the mechanisms responsible for relaxor behavior? If not, what are these mechanisms? These {\it ab-initio-based} calculations also leads to a deep microscopic insight into relaxors.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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