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Atomistic determination of flexoelectric properties of crystalline dielectrics

Upon application of a uniform strain, internal sub-lattice shifts within the unit cell of a non-centrosymmetric dielectric crystal result in the appearance of a net dipole moment: a phenomenon well known as piezoelectricity. A macroscopic strain gradient on the other hand can induce polarization in dielectrics of any crystal structure, even those which possess a centrosymmetric lattice. This phenomenon, called flexoelectricity, has both bulk and surface contributions: the strength of the bulk contribution can be characterized by means of a material property tensor called the bulk flexoelectric tensor. Several recent studies suggest that strain-gradient induced polarization may be responsible for a variety of interesting and anomalous electromechanical phenomena in materials including electromechanical coupling effects in non-uniformly strained nanostructures, dead layer effects in nanocapacitor systems, and giant piezoelectricity in perovskite nanostructures among others. In this work, adopting a lattice dynamics based microscopic approach we provide estimates of the flexoelectric tensor for certain cubic ionic crystals, perovskite dielectrics, III-V and II-VI semiconductors. We compare our estimates with experimental and theoretical values wherever available, address the discrepancy that exists between different experimental estimates and also re-visit the validity of an existing empirical scaling relationship for the magnitude of flexoelectric coefficients in terms of material parameters.