Physics – Condensed Matter – Strongly Correlated Electrons
9 pages, 8 figures
Density-functional calculations are carried out to investigate incommensurate magnetic structures and ferroelectric polarization in newly discovered multiferrioc material $MnI_2$. We calculate magnetic exchange coupling parameters and construct an effective magnetic model whose magnetic orders are in good agreement with those measured experimentally. The measured direction of polarization is also consistent with the result derived from the symmetry analysis of the magnetically ordered state. In particular, we find that the inter-plane magnetic exchange coupling is pivotal to the emergence of the spiral magnetic structure that induces ferroelectricity. Our calculation suggests that spin-orbit coupling on I ions is primarily responsible for the appearance of the polarization.
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