Hund's Rule-Driven Dzyaloshinskii-Moriya Interaction at 3d-5d Interfaces.

Using relativistic first-principles calculations, we show that the chemical trend of the Dzyaloshinskii-Moriya interaction (DMI) in 3d-5d ultrathin films follows Hund's first rule with a tendency similar to their magnetic moments in either the unsupported 3d monolayers or 3d-5d interfaces. We demonstrate that, besides the spin-orbit coupling (SOC) effect in inversion asymmetric noncollinear magnetic systems, the driving force is the 3d orbital occupations and their spin-flip mixing processes with the spin-orbit active 5d states control directly the sign and magnitude of the DMI. The magnetic chirality changes are discussed in the light of the interplay between SOC, Hund's first rule, and the crystal-field splitting of d orbitals.