Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions

TL;DR

This paper introduces a quantum-mechanical relaxation model for ferroelectric and antiferroelectric phase transitions, challenging classical assumptions and enabling more accurate first-principles simulations of these phenomena.

Contribution

It presents a novel quantum-based relaxation approach that improves modeling of phase transitions in ferroelectric materials beyond traditional classical methods.

Findings

Model successfully describes phase transitions in ferroelectrics and antiferroelectrics.

Enables efficient first-principles simulations of complex phase behavior.

Highlights the importance of quantum mechanics in traditionally classical transitions.

Abstract

Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-field-induced phase transitions that give rise to their characteristic hysteresis loops. Modeling such hysteresis loops and associated phase transitions enables both a deeper fundamental understanding and reliable property predictions for this important class of materials. To date, modeling has largely relied on classical approaches, often remaining qualitative and/or empirical. Traditional interpretation of these transitions rests on two assumptions: (i) they are activated Arrhenius-type processes and (ii) they occur well within the classical regime. Here, we demonstrate that a model can instead be built on two ''orthogonal`` assumptions: (i) the phase transitions are relaxational processes and (ii) they require a quantum mechanical treatment. Applying this model to both antiferroelectrics and ferroelectrics overcomes the limitations of traditional models and enables efficient first-principles simulations of phase transitions. Furthermore, the success of our unconventional approach highlights the significance of quantum mechanics in transitions long regarded as purely classical. We anticipate that this framework will be applicable to a broad range of phase transitions, including magnetic, elastic, multiferroic, and electronic, along with modeling of quantum tunneling, rates of chemical reactions, and others.