Transition Metal Ions in Semiconductors: LDA, LDA+U, and Experiment
T. Zakrzewskia and P. Bogusławskia,b
aInstitute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warszawa, Poland
bFaculty of Physics, Kazimierz Wielki University, pl. J. Weyssenhoffa 11, 85-072 Bydgoszcz, Poland
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Electronic structure of Cr, Mn, Fe, and Co transition metal (TM) ions in GaN and AlN was calculated within generalized gradient approximation and GGA+U. The +U term was considered as a free parameter with 0 < U < 5 eV. Comparison with available data for intracenter optical transitions for Fe and Mn shows that good agreement is obtained for values of U smaller than 1 eV.

DOI: 10.12693/APhysPolA.127.321
PACS numbers: 71.15.Mb, 71.55.-i, 71.55.Eq, 75.50.Pp