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The ordered magnetic states of MnWO4 at low temperatures were examined byevaluating the spin exchange interactions between the Mn2+ ions of MnWO4 on thebasis of first principles density functional calculations and by performingclassical spin analysis with the resulting spin exchange parameters. Our workshows that the spin exchange interactions are frustrated within each zigzagchain of Mn2+ ions along the c-direction and between such chains of Mn2+ ionsalong the a-direction. This explains the occurrence of a spiral-spin orderalong the c- and a-directions in the incommensurate magnetic state AF2, andthat of a uudd spin order along the c- and a-directions in the commensuratemagnetic state AF1. The ferroelectric polarization of MnWO4 in the spiral-spinstate AF2 was examined by performing Berry phase calculations for a modelsuperstructure to find that the ferroelectric polarization occurs along theb-direction, in agreement with experiment.

Magnetic structure and ferroelectric polarization of MnWO4 investigated by density functional calculations and classical spin analysis