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Lattice-mediated bulk flexoelectricity from first principles
04 March 2022
First-principles calculations of flexoelectricity, the electromechanical coupling whereby a strain gradient produces a macroscopic polarization, are challenging due to the inherent breakdown of crystal periodicity. An effective workaround to these difficulties was demonstrated in the recent past via a careful long-wavelength analysis of acoustic phonons. Following these guidelines, the authors develop here a practical formalism and a code implementation providing the lattice-mediated contributions to the bulk flexoelectric tensor. This work completes the first-principles theory and implementation of bulk flexoelectricity and makes it available for public use.
First-principles calculations of flexoelectricity, the electromechanical coupling whereby a strain gradient produces a macroscopic polarization, are challenging due to the inherent breakdown of crystal periodicity. An effective workaround to these difficulties was demonstrated in the recent past via a careful long-wavelength analysis of acoustic phonons. Following these guidelines, the authors develop here a practical formalism and a code implementation providing the lattice-mediated contributions to the bulk flexoelectric tensor. This work completes the first-principles theory and implementation of bulk flexoelectricity and makes it available for public use.
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Lattice-mediated bulk flexoelectricity from first principles


Miquel Royo,* and Massimiliano Stengel

Phys. Rev. B 105, 064101 – Published 3 February 2022
DOI:https://doi.org/10.1103/PhysRevB.105.064101

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