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An approach to compute exchange parameters of the Heisenberg model inplane-wave-based methods is presented. This calculation scheme is based on theGreen's function method and Wannier function projection technique. It wasimplemented in the framework of the pseudopotential method and tested on suchmaterials as NiO, FeO, Li2MnO3, and KCuF3. The obtained exchange constants arein a good agreement with both the total energy calculations and experimentalestimations for NiO and KCuF3. In the case of FeO our calculations explain thepressure dependence of the N\'eel temperature. Li2MnO3 turns out to be a Slaterinsulator with antiferromagnetic nearest-neighbor exchange defined by the spinsplitting. The proposed approach provides a unique way to analyze magneticinteractions, since it allows one to calculate orbital contributions to thetotal exchange coupling and study the mechanism of the exchange coupling.

Calculation of the exchange constants of the Heisenberg model in the plane-wave based methods using the Green's function approach