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Calculated strain response of vibrational modes for H-containing point defects in diamond

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon


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The low mass of hydrogen leads to highly localised, high-frequency vibrational modes associated with H-containing defects in crystalline materials. In addition to vibrational spectroscopy, the presence of hydrogen in diamond has been identified from several experimental techniques. In particular, paramagnetic resonance shows that H is often associated with lattice vacancies, but in many cases the microscopic structure of the defects remains to be determined. We present the results of first-principles density-functional modelling of selected H-containing point defects, reporting both the calculated frequencies and the change in frequencies with applied strain. We show that more constrained environments lead to significantly larger strain-related shifts in frequency than more open environments, such as where the H is associated with lattice vacancies.

Publication metadata

Author(s): Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Physical Chemistry Chemical Physics

Year: 2011

Volume: 13

Issue: 24

Pages: 11488-11494

Print publication date: 09/05/2011

ISSN (print): 1463-9076

ISSN (electronic): 1463-9084

Publisher: Royal Society of Chemistry


DOI: 10.1039/c1cp00038a


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