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 a 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.