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• W2026932479 abstract "We present ab initio calculations for $3d$ transition metal point defects and for defect pairs in group-III nitrides with a special emphasis on charge transfer energies, hyperfine interactions, and internal optical transition energies. Our LMTO-ASA Green's function total energy calculations show ${mathrm{Vac}}_{mathrm{N}}ensuremath{-}mathrm{TM}$ pairs to be tightly bound in semiconducting and in n-type GaN and AlN with pair formation energies in excess of $1$ eV. We show that in the framework of density functional theory reliable total energies are obtained for excited states, if the levels involved are represented by a single determinantal state within a ${3d}^{N}$ basis. Our optical transition energies agree fairly well with the experiments." @default.
• W2026932479 created "2016-06-24" @default.
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• W2026932479 date "2001-01-31" @default.
• W2026932479 modified "2023-10-14" @default.
• W2026932479 title "Transition metal defects in group-III nitrides: An<i>ab initio</i>calculation of hyperfine interactions and optical transitions" @default.
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• W2026932479 doi "https://doi.org/10.1103/physrevb.63.075204" @default.
• W2026932479 hasPublicationYear "2001" @default.
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