Optimized Methodology for the Calculation of Electrostriction from First-Principles

In this work a new method for the calculation of the electrostrictive proper- ties of materials using density functional theory is presented. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (elec- tric or polarization fields) to the strain or stress dependence of its dielec- tric susceptibility or stiffness tensors. Comparing with current finite-field methodologies for the calculation of electrostriction, it is demonstrated that this presented methodology offers significant advantages of effi- ciency, obustness, and ease of use. These advantages render tractable the high throughput theoretical investigation into the largely unknown electrostrictive properties of materials, and the microscopic origins of giant electrostriction.