Optimized Methodology for the Calculation of Electrostriction from First ‐Principles

A new method for the calculation of electrostrictive properties using density functional theory is presented, validated, and compared with existing methods. The method, which relies on density functional perturbation theory, exhibits significant advantages of efficiency, robustness, ease of use, and clarity over previous finite-field based methodologies. Applications, including the decomposition of the electrostriction tensor in BaZrO3 are shown. AbstractIn this work a new method for the calculation of the electrostrictive properties 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 (electric or polarization 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, it is demonstrated that this presented methodology offers significant advantages of efficiency, robustness, 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.

Source: Small - October 21, 2021 Category: Nanotechnology Authors: Daniel S. P. Tanner, Eric Bousquet, Pierre ‐Eymeric Janolin Tags: Research Article Source Type: research