Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions.
9 affiliations
- 1Department of Physics, University of South Florida, Tampa, Florida, USA. [email protected].
- 2Department of Physics, University of South Florida, Tampa, Florida, USA.
- 3School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, USA.
- 4School of Physics, Trinity College Dublin, Dublin, Ireland.
- 5Advanced Microscopy Laboratory, Centre for Research on Adaptive Nanostructures and Nanodevices (CRANN), Dublin 2, Ireland.
- 6Centre for Quantum Materials and Technologies, School of Mathematics and Physics, Queen's University Belfast, Belfast, UK.
- 7Advanced Research Institute, Georgia Institute of Technology, Atlanta, GA, USA.
- 8G.W. Woodruff School of Mechanical Engineering, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA, USA.
- 9Department of Physics, University of South Florida, Tampa, Florida, USA. [email protected].
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. 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.
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BibTeX
@article{maity2026relaxation,
title = {{Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions.}},
author = {Nikhilesh Maity and Sergey Lisenkov and Arlies Valdespino and Milan Haddad and Lewys Jones and Amit Kumar and Nazanin Bassiri-Gharb and Inna Ponomareva},
journal = {Nature communications},
year = {2026},
month = sep,
doi = {10.1038/s41467-026-77563-4},
url = {https://europepmc.org/article/MED/42893995},
note = {CC BY-NC-ND},
}
RIS
TY - JOUR
TI - Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions.
AU - Nikhilesh Maity
AU - Sergey Lisenkov
AU - Arlies Valdespino
AU - Milan Haddad
AU - Lewys Jones
AU - Amit Kumar
AU - Nazanin Bassiri-Gharb
AU - Inna Ponomareva
PY - 2026
DA - 2026/09/16
JO - Nature communications
DO - 10.1038/s41467-026-77563-4
UR - https://europepmc.org/article/MED/42893995
AB - 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. 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.
SN - 2041-1723
ER -