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September 8, 2023

Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

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.

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