Simulating the radiofrequency dielectric response of relaxor ferroelectrics: Combination of Coarse-Grained Hamiltonians and Kinetic Monte Carlo

The radiofrequency dielectric response of the lead-free Ba(Zr\(_{0.5}\)Ti\(_{0.5}\))O\(_3\) relaxor ferroelectric is simulated using a coarse-grained Hamiltonian. This concept, taken from Real-Space Renormalization Group theories, allows depicting the collective behavior of correlated local modes ga...

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Bibliographic Details
Published inarXiv.org
Main Authors Geneste, Gregory, Bellaiche, L, Jean-Michel Kiat
Format Paper Journal Article
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 22.09.2016
Subjects
Computer simulation
Dielectric relaxation
Ferroelectric materials
Ferroelectricity
Lead free
Monte Carlo simulation
Physics - Materials Science
Radio frequency
Relaxors
Zirconium
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Summary:The radiofrequency dielectric response of the lead-free Ba(Zr\(_{0.5}\)Ti\(_{0.5}\))O\(_3\) relaxor ferroelectric is simulated using a coarse-grained Hamiltonian. This concept, taken from Real-Space Renormalization Group theories, allows depicting the collective behavior of correlated local modes gathered in blocks. Free-energy barriers for their thermally activated collective hopping are deduced from this {\it ab-initio}-based approach, and used as input data of Kinetic Monte Carlo simulations. The resulting numerical scheme allows to simulate the dielectric response for external field frequencies ranging from the kHz up to a few tens of MHz for the first time, and to, e.g., demonstrate that local (electric or elastic) random fields lead to the dielectric relaxation in the radiofrequency range that has been observed in relaxors.
ISSN:2331-8422
DOI:10.48550/arxiv.1609.07177