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Lookup NU author(s): Professor Patrick Briddon, Professor Jon Goss, Dr Mark Rayson
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Our ab initio calculations of the hyperfine parameters for negatively charged vacancy-hydrogen and nitrogen-vacancy-hydrogen complexes in diamond compare static defect models and models which account for the quantum tunneling behavior of hydrogen. The static models give rise to hyperfine splittings that are inconsistent with the experimental electron paramagnetic resonance data. In contrast, the hyperfine parameters for the quantum dynamical models are in agreement with the experimental observations. We show that the quantum motion of the proton is crucial to the prediction of symmetry and hyperfine constants for two simple defect centers in diamond. Static a priori methods fail for these systems. © 2005 The American Physical Society.
Author(s): Shaw MJ, Briddon PR, Goss JP, Rayson MJ, Kerridge A, Harker AH, Stoneham AM
Publication type: Article
Publication status: Published
Journal: Physical Review Letters
Year: 2005
Volume: 95
Issue: 10
ISSN (print): 0031-9007
ISSN (electronic): 1079-7114
Publisher: American Physical Society
URL: http://dx.doi.org/10.1103/PhysRevLett.95.105502
DOI: 10.1103/PhysRevLett.95.105502
Notes: Article no. 105502 4 pages
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