Electrocaloric effects in ferroelectrics and multiferroics from first principles

Zhijun Jiang; Xueqing Wan; Bin Xu; Jorge Íñiguez-González; Laurent Bellaiche

doi:10.1016/j.jmat.2025.101063

Journal of Materiomics (Nov 2025)

Electrocaloric effects in ferroelectrics and multiferroics from first principles

Zhijun Jiang,
Xueqing Wan,
Bin Xu,
Jorge Íñiguez-González,
Laurent Bellaiche

Affiliations

Zhijun Jiang: Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics, School of Physics, Xi'an Jiaotong University, Xi'an, 710049, China; State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai, 200433, China; Corresponding author. Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics, School of Physics, Xi'an Jiaotong University, Xi'an, 710049, China.
Xueqing Wan: Ministry of Education Key Laboratory for Nonequilibrium Synthesis and Modulation of Condensed Matter, Shaanxi Province Key Laboratory of Advanced Functional Materials and Mesoscopic Physics, School of Physics, Xi'an Jiaotong University, Xi'an, 710049, China
Bin Xu: Jiangsu Key Laboratory of Frontier Material Physics and Devices, School of Physical Science and Technology, Soochow University, Suzhou, 215006, Jiangsu, China
Jorge Íñiguez-González: Luxembourg Institute of Science and Technology (LIST), Avenue des Hauts-Fourneaux 5, L-4362, Esch/Alzette, Luxembourg; Department of Physics and Materials Science, University of Luxembourg, 41 Rue du Brill, L-4422, Belvaux, Luxembourg
Laurent Bellaiche: Smart Ferroic Materials Center, Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, 72701, USA; Department of Materials Science and Engineering, Tel Aviv University, Ramat Aviv, Tel Aviv, 6997801, Israel; Corresponding author. Smart Ferroic Materials Center, Physics Department and Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR, 72701, USA.

DOI: https://doi.org/10.1016/j.jmat.2025.101063
Journal volume & issue: Vol. 11, no. 6
p. 101063

Abstract

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The electrocaloric (EC) effect characterizes the change in temperature or entropy of a material under the application of an external electric field. Ferroelectric and multiferroic materials have attracted considerable interest due to their potential for efficient solid-state refrigeration in a broad range of applications. In this review, we present recent applications of first-principles-based effective Hamiltonian, second-principles method, and spin Heisenberg model to study the EC effect in ferroelectrics, relaxor ferroelectrics, and multiferroic materials. Specifically, these methods are used to investigate the EC effect in perovskite ferroelectrics Pb(Zr0.4Ti0.6)O3, (Ba0.5Sr0.5)TiO3, PbTiO3, BaTiO3 and PbTiO3/SrTiO3 superlattices, relaxor ferroelectrics Ba(Zr, Ti)O3 and Pb(Mg, Nb)O3, as well as rare-earth-substituted BiFeO3, BiCoO3 and BiFeO3 multiferroics, and Nd-substituted BiFeO3 antiferroelectric solid solutions. Large electrocaloric responses are predicted in some of these compounds. In addition, we review the phenomenological models that can be used to analyze and understand these EC effect results.

Published in Journal of Materiomics

ISSN: 2352-8478 (Print); 2352-8486 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Technology: Electrical engineering. Electronics. Nuclear engineering: Materials of engineering and construction. Mechanics of materials
Website: https://www.sciencedirect.com/journal/journal-of-materiomics

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