  The electronic and magnetic properties of the delafossite CuFeO2 are
investigated by means of electronic structure calculations. They are performed
using density functional theory in the generalized gradient approximation as
well as the new full-potential augmented spherical wave method. The
calculations reveal three different spin states at the iron sites. Taking into
account the correct crystal structure, we find long-range antiferromagnetic
ordering in agreement with experiment. Contrasting previous work, our
calculations show that non-local exchange interactions lead to a semiconducting
ground state.
