Abstract
We use density functional theory to identify several previously unknown polar and nonpolar structures within the low-energy phase space of perovskite-structure bismuth ferrite, $\mathrm{Bi}\mathrm{Fe}{\mathrm{O}}_{3}$. Bismuth ferrite is one of the most widely studied multiferroic materials because of its large ferroelectric polarization coexisting with magnetic order at room temperature. Of particular interest is a series of noncentrosymmetric structures with polarization along one lattice vector, combined with antipolar distortions, reminiscent of ferroelectric domains, along a perpendicular direction. We discuss possible routes to stabilising the new phases using biaxial heteroepitaxial strain or interfacial electrostatic control in heterostructures.
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