Giant electrocaloric response in the prototypical Pb(Mg,Nb) O3 relaxor ferroelectric from atomistic simulations

[en] An atomistic effective Hamiltonian is used to investigate electrocaloric (EC) effects of Pb(Mg1/3Nb2/3)O3 relaxor ferroelectrics in its ergodic regime, and subject to electric fields applied along the pseudocubic [111] direction. Such a Hamiltonian qualitatively reproduces (i) the electric field-versus-temperature phase diagram, including the existence of a critical point where first-order and second-order transitions meet each other; and (ii) a giant EC response near such a critical point. It also reveals that such giant response around this critical point is microscopically induced by field-induced percolation of polar nanoregions. Moreover, it is also found that, for any temperature above the critical point, the EC coefficient-versus-electric-field curve adopts a maximum (and thus larger electrocaloric response too), that can be well described by the general Landau-like model proposed by Jiang, [Phys. Rev. B 96, 014114 (2017)]10.1103/PhysRevB.96.014114, and that is further correlated with specific microscopic features related to dipoles lying along different rhombohedral directions. Furthermore, for temperatures being at least 40 K higher than the critical temperature, the (electric field, temperature) line associated with this maximal EC coefficient is below both the Widom line and the line representing percolation of polar nanoregions. © 2018 American Physical Society.

Disciplines :

Physics

Author, co-author :

Jiang, Zhijun

Nahas, Y.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR 72701, United States

Prokhorenko, Sergei ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux

Prosandeev, S.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR 72701, United States, Research Institute of Physics and Physics Department, Southern Federal University, Rostov-on-Don, 344090, Russian Federation

Wang, D.; School of Microelectronics, State Key Laboratory for Mechanical Behaviour of Materials, Xi'An Jiaotong University, Xi'an, 710049, China

Íñiguez, J.; Materials Research and Technology Department, Luxembourg Institute of Science and Technology, 5 Avenue des Hauts-Fourneaux, Esch/Alzette, L-4362, Luxembourg

Bellaiche, L.; Physics Department, Institute for Nanoscience and Engineering, University of Arkansas, Fayetteville, AR 72701, United States

Language :

English

Title :

Giant electrocaloric response in the prototypical Pb(Mg,Nb) O3 relaxor ferroelectric from atomistic simulations

Publication date :

2018

Journal title :

Physical Review. B

ISSN :

2469-9950

eISSN :

2469-9969

Publisher :

American Physical Society

Volume :

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 15 May 2021

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