Surface Terminations and Charge Control of Ferroelectric Domains in BiFeO3 Nanoparticles
Ab-initio-based atomistic simulations show how surface terminations and surface charge distributions govern the ferroelectric domain structure of cubic-like BiFeO3 nanoparticles at low temperature. Uncompensated surfaces create depolarizing fields that select among multiple multidomain configurations, and the polarization and oxygen-octahedra-rotation order parameters vary from interior to surface. For neutral terminations a non-rhombohedral, stripe-like polarization phase distinct from the bulk rhombohedral state is stabilized; polarization, octahedral rotation, and volume are quantified for each configuration.
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BiFeO$_3$ nanoparticles at low-temperature using atomistic simulations -- surface charge
Using ab-initio-based atomistic (effective-Hamiltonian) simulations, this work studies how the ferroelectric state of cubic-like BiFeO3 nanoparticles responds to different surface terminations and su…