Localized-orbital approach to the electronic structure of anomalous muonium in diamond
- 15 March 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 39 (8) , 5468-5471
- https://doi.org/10.1103/physrevb.39.5468
Abstract
Characteristics of the electronic structure of anomalous muonium in diamond are investigated based on the relaxed-bond-centered (RBC) model by use of a self-consistent Green’s-function method within the local-spin-density-functional formalism. A minimal basis set of well-contracted localized orbitals determined from first principles is used. For the case of 42% stretched C-C bond length, calculated values of -137 and 400 MHz for the Fermi-contact and dipolar hyperfine parameters, respectively, give good agreement with the experimental values of -206 and 374 MHz, strongly supporting the RBC model. A simple interpretation is also given of the mechanism for the negative Fermi-contact hyperfine parameter.Keywords
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