First-principles theory of flexoelectricity

Abstract

In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an acoustic phonon perturbation. In particular, we recover the known expression for the piezoelectric tensor from the response at first order in wavevector ${\bf q}$, and then obtain the flexoelectric tensor by extending the formalism to second order in $\bf q$. We put special emphasis on the issue of surface effects, which we first analyze heuristically, and then treat more carefully by presenting a general theory of the microscopic response to an arbitrary inhomogeneous strain. We demonstrate our approach by presenting a full calculation of the flexoelectric response of a SrTiO$_3$ film, where we point out an unusually strong dependence of the bending-induced open-circuit voltage on the choice of surface termination. Finally, we briefly discuss some remaining open issues concerning the methodology and some promising areas for future research.