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Electronic Structure and Hyperfine Parameters for Hydrogen and Muonium in Silicon

Published online by Cambridge University Press:  25 February 2011

Chris G. Van De Walle
Chris G. Van De Walle*
Affiliation:
Philips Laboratories, North American Philips Corporation, Briarcliff Manor, NY 10510
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Abstract

First-principles spin-density-functional calculations are used to evaluate hyperfine and superhyperfine parameters for hydrogen and muonium at various sites in the Si lattice. The results can be directly compared with values from muon-spin-rotation experiments, leading to an unambiguous identification of “anomalous muonium” with the bond-center site. The agreement found in this case instills confidence in the general use of spin-density-functional calculations for predicting hyperfine parameters of defects.

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