First Principles Theories of Piezoelectric Materials

TL;DR

This paper reviews the development of first-principles computational theories for piezoelectric materials, highlighting their ability to predict properties and understand phenomena beyond traditional parameterized models.

Contribution

It introduces the shift from empirical models to first-principles methods, emphasizing their role in understanding and designing piezoelectric materials.

Findings

First-principles methods enable accurate prediction of piezoelectric properties.

Higher-order models reveal phenomena missed by low-order theories.

Computational approaches are advancing towards material design capabilities.

Abstract

Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials properties are not well under-stood, as is exemplified by the realization that low-symmetry monoclinic phases are common around morphotropic phase boundaries, which was missed completed by low-order Devonshire models, and can only appear in higher order models. In the last 15 years, a new approach has developed using first-principles computations, based on fundamental physics, with no essential experimental input other than the desired chemistry (nuclear charges). First-principles theory laid the framework for a basic understanding of the origins of ferroelectric behavior and piezoelectric properties. The range of properties accessible to theory continues to expand as does the accuracy of the predictions. We are moving towards the ability to design materials of desired properties computationally. Here some of the fundamental developments of our understanding of piezoelectric material behavior and ability to predict a wide range of properties using theoretical methods are reviewed.