The exchange interactions and magnetic structure in layered system CuMnO2
(mineral crednerite) and in nonstoichiometric system Cu1.04Mn0.96O2, with
triangular layers distorted due to orbital ordering of the Mn3+ ions, are
studied by ab-initio band-structure calculations, which were performed within
the GGA+U approximation. The exchange interaction parameters for the Heisenberg
model within the Mn-planes and between the Mn-planes were estimated. We explain
the observed in-plane magnetic structure by the dominant mechanism of the
direct 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-plane
exchange. The interlayer coupling is largely dominated by one exchange path
between the half-filled 3z^2-r^2 orbitals of Mn3+. The change of interlayer
coupling from antiferromagnetic in pure CuMnO2 to ferromagnetic in doped
material is also explained by our calculations
