Optimized Methodology for the Calculation of Electrostriction from First‐Principles

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.