Theoretical description of anomalous properties of novel room temperature multiferroics Pb(Fe1/2Ta1/2)x(Zr0.53Ti0.47)1-xO3 and Pb(Fe1/2Nb1/2)x(Zr0.53Ti0.47)1-xO3

TL;DR

This paper presents a theoretical framework for understanding the anomalous ferroelectric, magnetic, and magnetoelectric properties of novel room-temperature multiferroic ceramics, aligning well with experimental data and enabling property control via composition.

Contribution

The study develops a comprehensive theoretical model describing the phase transitions and properties of Pb(Fe1/2Ta1/2)x(Zr0.53Ti0.47)1-xO3 and Pb(Fe1/2Nb1/2)x(Zr0.53Ti0.47)1-xO3, matching experimental results and revealing how composition influences multiferroic behavior.

Findings

Good agreement between theoretical predictions and experimental hysteresis loops.

Extraction of magnetoelectric coupling coefficients from data.

Identification of composition dependence of Curie-Weiss constant.

Abstract

The theoretical description of the anomalous ferroelectric, ferromagnetic and magnetoelectric properties of Pb(Fe1/2Ta1/2)x(Zr0.53Ti0.47)1-xO3 and Pb(Fe1/2Nb1/2)x(Zr0.53Ti0.47)1-xO3 micro-ceramics is given. We performed calculations of temperature, composition and external field dependence of ferroelectric, ferromagnetic and antiferromagnetic phases transition temperatures, remanent polarization, magnetization, hysteresis loops, coercive fields, dielectric permittivity and magnetoelectric coupling. Special attention was paid to comparison of the developed theory with experiments. It appeared possible to describe adequately the main experimental results including a reasonable agreement between the shape of calculated hysteresis loops and remnant polarization value with measured loops and polarization. Information about linear and nonlinear magnetoelectric coupling coefficients was extracted from the experimental data. From the fitting of experimental data with theoretical formula it appeared possible to obtain composition dependence of Curie-Weiss constant that is known to be inversely proportional to harmonic (linear) dielectric stiffness, as well as the strong nonlinear dependence of anharmonic parameters of free energy. Keeping in mind the essential influence of these parameters on the multiferroic properties the obtained results open the way to govern practically all the material properties with the help of suitable choice of composition. The forecast of the strong enough influence of antiferrodistortive order parameter on the transition temperatures and so on the phase diagrams and properties of multiferroics is made on the basis of the developed theory.