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2015 | 127 | 2 | 321-323
Article title

Transition Metal Ions in Semiconductors: LDA, LDA+U, and Experiment

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Abstracts
EN
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.
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author
  • Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warszawa, Poland
  • Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warszawa, Poland
  • Faculty of Physics, Kazimierz Wielki University, pl. J. Weyssenhoffa 11, 85-072 Bydgoszcz, Poland
References
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bwmeta1.element.bwnjournal-article-appv127n2050kz
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