Electronic and magnetic properties of the Fe-doped CuInS2

The Fe-doped CuInS2 could have important applications for photovoltaic or spintronic applications. This material has been analyzed from first principles with the local density and the generalized gradient approximation, as well as with a Hubbard term. The effect on the electronic and magnetic structure has been carried out for both ferromagnetic and antiferromagnetic spin alignments. The results compare well with the experimental ones.