title: Calculated strain response of vibrational modes for H-containing point defects in diamond.
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.
authors.affiliation: School of Electrical, Electronic and Computer Engineering, Merz Court, Newcastle University, Newcastle upon Tyne, England, UK. J.P.Goss@ncl.ac.uk
authors.forename: Jonathan P
authors.initials: JP
authors.lastname: Goss
authors.forename: Patrick R
authors.initials: PR
authors.lastname: Briddon