Theory of noncollinear interactions beyond Heisenberg exchange: Applications to bcc Fe

Abstract

We show for a simple noncollinear configuration of the atomistic spins (in particular, where one spin is rotated by a finite angle in a ferromagnetic background) that the pairwise energy variation computed in terms of multiple-scattering formalism cannot be fully mapped onto a bilinear Heisenberg spin model even in the absence of spin-orbit coupling. The non-Heisenberg terms induced by the spin-polarized host appear in leading orders in the expansion of the infinitesimal angle variations. However, an E g − T 2 g symmetry analysis based on the orbital decomposition of the exchange parameters in bcc Fe leads to the conclusion that the nearest-neighbor exchange parameters related to the T 2 g orbitals are essentially Heisenberg-like: they do not depend on the spin configuration, and can, in this case, be mapped onto a Heisenberg spin model even in extreme noncollinear cases.