Usually, the adiabatic magnetic exchange-energy hypersurface is parametrized in terms of the bilinear Heisenberg interactions in pairs of atoms. For general magnetic configurations, this model is not complete even if it includes pairs with up to infinite interatomic distances. In contrast, the modeling by an in principle infinite spin-cluster expansion is complete for all conceivable magnetic configurations. In the present Letter, it is shown for bcc and fcc iron that a very accurate representation can be reached with a finite expansion with 20 terms which include biquadratic or multispin non-Heisenberg interactions.

• Received 18 March 2011

DOI:https://doi.org/10.1103/PhysRevLett.107.017204