Density-functional characterization of the multiferroicity in spin spiral chain cuprates |
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Authors: | Xiang H J Whangbo M-H |
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Institution: | Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695-8204, USA. |
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Abstract: | The ferroelectricity of the spiral magnets LiCu2O2 and LiCuVO4 was examined by calculating the electric polarizations of their spin spiral states on the basis of density-functional theory with spin-orbit coupling. Our work unambiguously reveals that spin-orbit coupling is responsible for the ferroelectricity with the primary contribution from the spin-orbit coupling on the Cu sites, but the asymmetric density distribution responsible for the electric polarization occurs mainly around the O atoms. The electric polarization is calculated to be much greater for the ab-plane than for the bc-plane spin spiral. The observed spin-spiral plane is found to be consistent with the observed direction of the electric polarization for LiCuVO4, but inconsistent for LiCu2O2. |
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