First-principles theory and calculation of flexoelectricity

Abstract

We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including electronic and lattice contributions. We introduce a practical supercell-based methods for calculating the flexoelectric coefficients from first principles, and demonstrate them by computing the coefficients for a variety of cubic insulating materials, including C, Si, MgO, NaCl, CsCl, BaZrO3, BaTiO3, PbTiO3 and SrTiO3.

28 pages, 3 figures and 7 tables

References in corpus (6)

• Strain gradient induced polarization in SrTiO3 single crystals
• Quantum Flexoelectricity in Low Dimensional Systems
• Towards a bulk theory of flexoelectricity
• Flexoelectricity from density-functional perturbation theory
• Understanding the origins of the intrinsic dead-layer effect in nanocapacitors
• External uniform electric field removing flexoelectric effect in epitaxial ferroelectric thin films

Cited by in corpus (45)

• Breaking of macroscopic centric symmetry in paraelectric phases of ferroelectric materials and implications for flexoelectricity
• Multiple soft-mode vibrations of lead zirconate
• Flexoelectricity from density-functional perturbation theory
• Does Flexoelectricity Drive Triboelectricity?
• Origin Of the enhanced flexoelectricity of relaxor ferroelectrics
• Surface control of flexoelectricity
• Giant strain gradient elasticity in SrTiO3 membranes: bending versus stretching
• Unified ab initio formulation of flexoelectricity and strain-gradient elasticity
• First-principles theory of spatial dispersion: Dynamical quadrupoles and flexoelectricity
• Current-density implementation for calculating flexoelectric coefficients
• Direct and converse flexoelectricity in two-dimensional materials
• Defect driven flexo-chemical coupling in thin ferroelectric films
• Flexoelectric control of a ferromagnetic metal
• Cyclic Density Functional Theory : A route to the first principles simulation of bending in nanostructures
• The influence of elastic strain gradient on the upper limit of flexocoupling strength, spatially-modulated phases and soft phonon dispersion in ferroics
• Symmetry-adapted real-space density functional theory for cylindrical geometries: application to large X (X=C, Si, Ge, Sn) nanotubes
• Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles
• Direct Observation of Large Flexoelectric Bending at the Nanoscale in Lanthanide Scandates
• Nonadiabatic Born effective charges in metals and the Drude weight
• Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics
• Analytical method to determine flexoelectric coupling coefficient at nanoscale
• Metric-wave approach to flexoelectricity within density-functional perturbation theory
• Flexoelectric radial polarization of single-walled nanotubes from first-principles
• Quantum theory of mechanical deformations
• Lattice-mediated bulk flexoelectricity from first principles
• Flexo-Sensitive Polarization Vortices in Thin Ferroelectric Films
• From flexoelectricity to absolute deformation potentials: The case of SrTiO${}_3$
• Piezoelectric field, exciton lifetime, and cathodoluminescence intensity at threading dislocations in GaN{0001}
• Flexo-diffusion effect: the strong influence on lithium diffusion induced by strain gradient
• Twin Boundary Mediated Flexoelectricity in LaAlO${}_3$
• Screening piezoelectricity in determination of flexoelectric coefficient at nanoscale
• Hidden Symmetry of Flexoelectric Coupling
• Electric Polarization in Inhomogeneous Crystals
• Flexocoupling impact on the kinetics of polarization reversal
• Size effect of soft phonon dispersion law in nanosized ferroics
• On the flexoelectric deformations of finite size bodies
• A Quantitative Model of Triboelectric Charge Transfer
• Giant Flexoelectricity in Bent Silicon Thinfilms
• Symmetry of flexoelectric response in ferroics
• Superconducting Diode Effect in Gradiently Strained Nb0.5Ti0.5N Films
• Band bending and ratcheting explain triboelectricity in a flexoelectric contact diode
• Microscopic flexoelectricity in the canonical PMN relaxor
• Elastic Constants and Bending Rigidities from Long-Wavelength Perturbation Expansions
• Flexoelectricity causes surface piezoelectric-like effects in dielectrics
• Transversal flexoelectric coefficients for fifty select atomic monolayers from first principles