Influence of generalized gradient approximations on theoretical hyperfine fields of paramagnetic defects

We calculate isotropic hyperfine interactions for various paramagnetic defects in silicon and GaN. For s-like defect states the incorporation of GGA corrections in spherically symmetric geometry does not lead to significant changes, whereas for 3d transition metal defects the GGAs remove most of the...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 1999-12, Vol.273-274, p.88-91
Main Authors: Gerstmann, U, Overhof, H
Format: Article
Language:English
Subjects:
GaN
GGA
Hyperfine interactions
LSDA
Silicon
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Summary:We calculate isotropic hyperfine interactions for various paramagnetic defects in silicon and GaN. For s-like defect states the incorporation of GGA corrections in spherically symmetric geometry does not lead to significant changes, whereas for 3d transition metal defects the GGAs remove most of the deficits of the LSDA treatment only if an additional empirical correction is introduced. Possible reasons for the necessity of this correction are discussed.
ISSN:0921-4526
1873-2135
DOI:10.1016/S0921-4526(99)00413-5