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Liu, Shi; Cohen, R. E. (2017): Origin of stationary domain wall enhanced ferroelectric susceptibility. In: Physical Review B, Vol. 95, No. 9, 94102
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Abstract

Ferroelectrics usually adopt a multidomain state with domain walls separating domains with polarization axes oriented differently. It has long been recognized that domain walls can dramatically impact the properties of ferroelectric materials. The enhancement of low-field susceptibility/permittivity under subswitching conditions is usually attributed to reversible domain wall vibration. Recent experiments highlight the stationary domain wall contribution to the dielectric susceptibility irrespective of any lateral displacements or deformations of the wall. We study the effects of domain walls on the low-field permittivity of PbTiO3 with density functional theory and molecular dynamics simulations. The static dielectric constant is calculated as a function of increasing domain wall density and temperature. We find an increase of dielectric permittivity with increasing domain wall density, which is expected to occur at a low driving field where the lateral motion of domain walls is forbidden. Real-space decomposition of the dielectric response reveals that frustrated dipoles within the finite width of the domain walls are responsible for the enhanced low-field permittivity. We explain the 100% enhancement of the dielectric susceptibility form domain walls, which arises from the softer potential wells within them.