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

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Authors

Publication Details

Journal
Nature Communications
Published
2026-09-16
DOI
https://doi.org/10.1038/s41467-026-77563-4
Primary Topic
Multiferroics and related materials
Type
article
Field-Weighted Citation Impact
0.00

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article

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

Lewys Jones, I. Ponomareva, Nazanin Bassiri‐Gharb, Nikhilesh Maity et al.
Nature Communications
Multiferroics and related materials
article

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

Lewys Jones, I. Ponomareva, Nazanin Bassiri‐Gharb, Nikhilesh Maity, Arlies Valdespino, Amit Kumar, Sergey Lisenkov, Milan Haddad
article en

Abstract

Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-fieldinduced 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. 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.

Nature Communications
National Science Foundation, U.S. Department of Energy, National Energy Research Scientific Computing Center, Science Foundation Ireland, Office of Science, Division of Materials Research, Basic Energy Sciences, Lawrence Berkeley National Laboratory, Division of Materials Sciences and Engineering
Openalex Percentile: Top 99%
Multiferroics and related materials
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