Optimized methodology for the calculation of electrostriction from first-principles

TL;DR

This paper introduces a new, efficient first-principles method for calculating electrostrictive properties of materials, enabling high-throughput exploration of these properties with improved robustness and simplicity.

Contribution

The paper presents a novel thermodynamically based approach for electrostriction calculation from density functional theory, surpassing existing finite-field methods in efficiency and robustness.

Findings

Method offers significant efficiency improvements.

Demonstrates robustness and ease of use.

Facilitates high-throughput material screening.

Abstract

In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (electric or polarisation fields) to the strain or stress dependence of its dielectric susceptibility or stiffness tensors. Comparing with current finite-field methodologies for the calculation of electrostriction, we demonstrate that our presented methodology offers significant advantages of efficiency, robustness, and ease of use. These advantages render tractable the highthroughput theoretical investigation into the largely unknown electrostrictive properties of materials.