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Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles
Annual Review of Condensed Matter Physics ( IF 22.6 ) Pub Date : 2022-03-10 , DOI: 10.1146/annurev-conmatphys-040220-045528
Philippe Ghosez 1 , Javier Junquera 2
Affiliation  

Taking a historical perspective, we provide a brief overview of the first-principles modeling of ferroelectric perovskite oxides over the past 30 years. We emphasize how the work done by a relatively small community on the fundamental understanding of ferroelectricity and related phenomena has been at the origin of consecutive theoretical breakthroughs, with an impact going often well beyond the limit of the ferroelectric community. In this context, we first review key theoretical advances such as the modern theory of polarization, the computation of functional properties as energy derivatives, the explicit treatment of finite fields, or the advent of second-principles methods to extend the length and timescale of the simulations. We then discuss how these have revolutionized our understanding of ferroelectricity and related phenomena in this technologically important class of compounds.

中文翻译:


铁电氧化物钙钛矿的建模:从第一到第二原理

从历史的角度来看,我们简要概述了过去 30 年来铁电钙钛矿氧化物的第一性原理建模。我们强调一个相对较小的社区在对铁电和相关现象的基本理解方面所做的工作是如何成为连续理论突破的源头,其影响往往远远超出铁电社区的限制。在这种情况下,我们首先回顾了关键的理论进展,例如现代极化理论、作为能量导数的函数性质的计算、有限域的显式处理,或第二原理方法的出现以扩展极化的长度和时间尺度。模拟。

更新日期:2022-03-10
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