We derive ab inito exchange parameters for general noncollinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropiclike term even in the absence of spin-orbit coupling, and that this term is large, for instance, for collinear configuration in bcc Fe, whereas for fcc Ni it is quite small. We demonstrate that keeping this term leads to what one should consider a biquadratic effective spin Hamiltonian even in the case of collinear arrangement. In noncollinear systems this term results in new tensor elements that are important for exchange interactions at finite temperatures, but they have less importance at low temperature. To illustrate our results in practice, we calculate for bcc Fe magnon spectra obtained from configuration-dependent exchange parameters, where the configurations are determined by finite-temperature effects. Our theory results in the same quantitative results as the finite-temperature neutron scattering experiments.

• Received 7 May 2013

DOI:https://doi.org/10.1103/PhysRevLett.111.127204