Abstract
Flexoelectric coefficients for several bulk and superlattice perovskite systems are determined using a direct approach from first principles density functional theory calculations. A strong enhancement in the longitudinal flexoelectric coefficient has been observed in the 1SrTiO3/1PbTiO3 superlattice with alternating single atomic layers of SrTiO3 and PbTiO3. It was found that atomistic displacement, charge response under strain, and interfaces affect the flexoelectric properties of perovskite superlattice systems. These factors can be used to tune this effect in dielectrics. It was further found that the calculated Born effective charge for an ion under the influence of strain can differ significantly from the bulk value. These insights can be used to help search for more effective flexoelectric materials to be implemented in electromechanical devices.
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