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Issue 24, 2011
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Calculated strain response of vibrational modes for H-containing point defects in diamond

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Abstract

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.

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

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Article information


Submitted
05 Jan 2011
Accepted
06 Apr 2011
First published
09 May 2011

Phys. Chem. Chem. Phys., 2011,13, 11488-11494
Article type
Paper

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

J. P. Goss and P. R. Briddon, Phys. Chem. Chem. Phys., 2011, 13, 11488
DOI: 10.1039/C1CP00038A

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