First Principles Study on the Exchange Constants of the 3d Transition Metals

Heisenberg type exchange constants of the 3d transition metals are studied with the first principles calculations based on the multiple scattering theory within the force theorem. The results convince ourselves that the variation of the exchange constants of the 3d transition metals can be qualitatively explained mainly through the differences of the d electron concentration. The influences of the crystal structures on the exchange constants are quantitatively discussed with the calculated results.