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Strong Dzyaloshinskii-Moriya Interaction and Origin of Ferroelectricity in Cu2OSeO3

By performing density functional calculations, we investigate the origin of the skyrmion state and ferroelectricity in Cu2OSeO3. We find that the Dzyaloshinskii-Moriya interactions between the two different kinds of Cu ions are extremely strong and induce the helical ground state and the skyrmion state in the absence and presence of magnetic field, respectively. On the basis of the general model for the spin-order induced polarization, we propose that the ferroelectric polarization of Cu2OSeO3 in the collinear ferrimagnetic state arises from an unusual mechanism, i.e., the single-spin-site contribution due to the spin-orbit coupling.