A multi-level analytical theory for prediction of ferroelectric perovskite oxide properties from composition.

2021 
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate the development of functional materials.[ 8] It is particularly relevant for ferroelectric perovskite oxide solid solutions where compositional variation is a primary tool for materials design. To date, design of complex ferroelectric oxide solid solutions has been guided by empirical rules and heuristics as well as first-principles and Landau-Ginzburg-Devonshire theoretical methods that become increasingly difficult to apply in ternary, quaternary and quintary solid solutions. Here, to address this problem, we focus on the fundamentally and technologically important ferroelectric-to-paraelectric transition temperature, coercive field and polarization properties and develop a multi-level model for the prediction of P, Tc and Ec from composition for PbTiO3 -derived ferroelectric solid solutions. We analytically relate the characteristics of the materials at several different length scales starting at the level of the electronic structure and chemical bonding of the constituent ions and ending at the level of collective behavior by using ferroelectric domain walls and cationic off-center displacements as the key links between the different levels of the model. The obtained relationships between composition, structure and properties provide a unified quantitatively predictive theory for understanding and designing PbTiO3 -derived ferroelectric perovskite oxide solid solutions. The multi-level analytical modeling approach used in this work is likely to be generally applicable to different classes of ferroelectric perovskite oxides and to other functional properties, as well to materials and properties beyond the field of ferroelectrics. This article is protected by copyright. All rights reserved.
    • Correction
    • Source
    • Cite
    • Save
    • Machine Reading By IdeaReader
    0
    References
    0
    Citations
    NaN
    KQI
    []