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The prospect of possible spintronic applications of III V nitrides doped with transition metals (TMs) lead to the intensive experimental studies of these systems in the last decade. These include optical and transport measurements, used to precisely determine the energies of impurity-induced states in the band gap. This situation allows for a detailed evaluation of the accuracy of various theoretical approaches applied. In particular, from the theoretical side, the role of the exchange-correlation electron electron coupling in systems with transition metal or rare earth ions is an object of the current discussion, and the intra-center coupling is often taken into account by the Hubbard +U term [1]. This procedure is aimed to correct some of de ciencies of the popular local density approximation to the density functional theory, which leads to, e.g., the wrong character (metallic instead of insulating) of transition metal oxides. TM impurities in III V nitrides were previously studied theoretically by rst-principles calculations [2 8], and some of them included the +U corrections [5 7] or used hybrid functionals [8]. Here, we have chosen the nitrides because of their wide band gap, which allows for the presence of the impurity states in the gap, with energies determined by optical experiments [9 14]; one can note that in the most popular GaAs:Mn such states are absent.

Impact of Exchange-Correlations Effects (+U Corrections) on the Energy Levels of Mn and Fe Impurities in GaN and AlN: A Comparison with Experiment