Non-$d^0$ Mn-driven ferroelectricity in antiferromagnetic BaMnO$ 3$ - Condensed Matter > Materials ScienceReportar como inadecuado




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Abstract: Using first-principles density functional theory we predict a ferroelectricground state - driven by off-centering of the magnetic Mn$^{4+}$ ion - inperovskite-structure BaMnO$ 3$.Our finding is surprising, since the competition between energy-loweringcovalent bond formation, and energy-raisingCoulombic repulsions usually only favors off-centering on the perovskite$B$-site for non-magnetic $d^0$ ions.We explain this tendency for ferroelectric off-centering by analyzing thechanges in electronic structure between the centrosymmetric and polar states,and by calculating the Born effective charges; we find anomalously large valuesfor Mn and O consistent with our calculated polarization of 12.8 $\mu$C-cm$^2$.Finally, we suggest possible routes by which the perovskite phase may bestabilized over the usual hexagonal phase, to enable a practical realization ofa single-phase multiferroic.



Autor: James M. Rondinelli, Aaron S. Eidelson, Nicola A. Spaldin

Fuente: https://arxiv.org/



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