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Importance of quantum tunneling in vacancy-hydrogen complexes in diamond

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.

Publication metadata

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


DOI: 10.1103/PhysRevLett.95.105502

Notes: Article no. 105502 4 pages


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