ACTA

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

T. Zakrzewski^a and P. Bogusławski^{a, b}
^aInstitute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warsaw, Poland
^bKazimierz Wielki University, al. Powstanców Wielkopolskich 2, 85-090 Bydgoszcz, Poland

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Electronic structure of Mn and Fe impurities in GaN and AlN are calculated within the density functional theory in the generalized gradient approximation without and with the +U corrections. The comparison with the available experimental data shows that the results obtained with U = 0 are in good agreement with experiment. Inclusion of +U corrections makes the agreement worse.

DOI: 10.12693/APhysPolA.124.898
PACS numbers: 75.50.Pp, 76.30.Fc