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The exchange interactions and magnetic structure in layered system CuMnO2(mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, withtriangular layers distorted due to orbital ordering of the Mn3+ ions, arestudied by ab-initio band-structure calculations, which were performed withinthe GGA+U approximation. The exchange interaction parameters for the Heisenbergmodel within the Mn-planes and between the Mn-planes were estimated. We explainthe observed in-plane magnetic structure by the dominant mechanism of thedirect d-d exchange between neighboring Mn ions. The superexchange via O ions,with 90 degree Mn-O-Mn bonds, plays less important role for the in-planeexchange. The interlayer coupling is largely dominated by one exchange pathbetween the half-filled 3z^2-r^2 orbitals of Mn3+. The change of interlayercoupling from antiferromagnetic in pure CuMnO2 to ferromagnetic in dopedmaterial is also explained by our calculations.

Orbital structure and magnetic ordering in stoichiometric and doped crednerite CuMnO2