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arXiv · 1703.03996

Stable Charged Antiparallel Domain Walls in Hyperferroelectrics

Shi Liu·R. E. Cohen
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Abstract

Charge-neutral 180$^\circ$ domain walls that separate domains of antiparallel polarization directions are common structural topological defects in ferroelectrics. In normal ferroelectrics, charged 180$^\circ$ domain walls running perpendicular to the polarization directions are highly energetically unfavorable because of the depolarization field and are difficult to stabilize. We explore both neutral and charged 180$^\circ$ domain walls in hyperferroelectrics, a class of proper ferroelectrics with persistent polarization in the presence of a depolarization field, using density functional theory. We obtain zero temperature equilibrium structures of head-to-head and tail-to-tail walls in recently discovered $ABC$-type hexagonal hyperferroelectrics. Charged domain walls can also be stabilized in canonical ferroelectrics represented by LiNbO$_3$ without any dopants, defects or mechanical clamping. First-principles electronic structure calculations show that charged domain walls can reduce and even close the band gap of host materials and support quasi-two-dimensional electron(hole) gas with enhanced electrical conductivity.

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Shi Liu, R. E. Cohen. 2017-04-24. Stable Charged Antiparallel Domain Walls in Hyperferroelectrics. https://doi.org/10.1088/1361-648x%2Faa6f95

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