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EPR Observation of an Au–Fe Complex in Silicon. II. Electronic Structure
Author(s) -
Sieverts E. G.,
Muller S. H.,
Ammerlaan C. A. J.,
Kleinhenz R. L.,
Corbett J. W.
Publication year - 1982
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221090108
Subject(s) - hyperfine structure , spins , electron paramagnetic resonance , silicon , atomic orbital , isotropy , linear combination of atomic orbitals , electronic structure , atomic physics , chemistry , molecular physics , materials science , physics , condensed matter physics , electron , nuclear magnetic resonance , quantum mechanics , organic chemistry
For a description of the Au–Fe complex which is discussed in Part I of this article, a model by Ludwig and Woodbury is adopted. This model does not allow for an analysis of the observed hyperfine interactions in a simple LCAO description. Instead a model of exchange coupled spins is proposed. The calculated actual hyperfine interactions are compared with data of atomic wave functions for Au and Fe. Due to covalency and/or hybridization effects the quantities 〈 r −3 〉d which characterize the d‐orbitals on the Fe and Au atoms are considerably reduced in silicon with respect to the free atoms. As a result, the s‐core polarization effects which determine the isotropic hyperfine interactions are found to be weaker in a silicon matrix than in most other materials.