Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO$_3$

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dc.creatorRondinelli, James M.
dc.creatorEidelson, Aaron S.
dc.creatorSpaldin, Nicola A.
dc.date2009-01-21
dc.date.accessioned2026-07-07T13:18:23Z
dc.date.available2026-07-07T13:18:23Z
dc.descriptionUsing first-principles density functional theory we predict a ferroelectric ground state -- driven by off-centering of the magnetic Mn$^{4+}$ ion -- in perovskite-structure BaMnO$_3$. Our finding is surprising, since the competition between energy-lowering covalent bond formation, and energy-raising Coulombic repulsions usually only favors off-centering on the perovskite $B$-site for non-magnetic $d^0$ ions. We explain this tendency for ferroelectric off-centering by analyzing the changes in electronic structure between the centrosymmetric and polar states, and by calculating the Born effective charges; we find anomalously large values for Mn and O consistent with our calculated polarization of 12.8 $μ$C/cm$^2$. Finally, we suggest possible routes by which the perovskite phase may be stabilized over the usual hexagonal phase, to enable a practical realization of a single-phase multiferroic.
dc.description6 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0901.3333
dc.identifierhttp://arxiv.org/abs/0901.3333
dc.identifierPhys. Rev. B 79, 205119 (2009)
dc.identifierdoi:10.1103/PhysRevB.79.205119
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/231413
dc.subjectMaterials Science
dc.titleNon-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO$_3$
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