Intra-atomic magnetic octupoles and their coupling to cluster magnetic octupoles in Chiral antiferromagnets Mn${}_3$Sn

Abstract

We demonstrate that Mn${}_3$Sn hosts finite intra-atomic magnetic octupoles (AMOs) $\mathbf{o}$ in addition to the well-established cluster magnetic octupole (CMO) $\mathbf{O}$. In contrast to the cluster-scale CMO, the AMO is a site-localized magnetic multipole associated with the anisotropic intra-atomic spin density. Symmetry analysis shows that the CMO and AMO transform in the same representation, allowing a bilinear interaction of the form $-g\mathbf{O}\cdot \mathbf{o}$. Using first-principles calculations, we confirm the presence of finite AMO densities and show that the AMO transforms concomitantly with the CMO under rotations of the noncollinear magnetic structure, providing microscopic evidence for the coupling between them. We further show that the magnetic band splitting can be represented by projected AMO operators, with manifold-dependent effective octupolar exchange coefficients in realistic Mn${}_3$Sn. The presence of AMOs has three important implications. First, we show that the nonrelativistic spin splitting of Mn${}_3$Sn can be described in terms of projected AMO operators, with manifold-dependent effective octupolar exchange coefficients, establishing the AMO as a microscopic operator underlying the spin splitting. Second, the AMO reveals a close connection between Mn${}_3$Sn and $d$-wave altermagnets from the magnetic-octupole perspective. Third, the $\mathbf{O}\cdot \mathbf{o}$ coupling suggests a new route to manipulate the CMO using AMO currents, opening a direction for controlling the multipolar order in Mn${}_3$Sn.