Lookup NU author(s): Michael Wardle,
Dr Jon Goss,
Professor Patrick Briddon
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The effect of hydrostatic pressure on local vibrational modes of hydrogen defects in ZnO has been studied by first-principles methods. We find that the sign and magnitude of the frequency shift rate are strongly dependent on the local environment. In the case of isolated hydrogen, the bond centered (BC) and antibonding (AB) configurations lead to positive and negative pressure shifts, in agreement with previous work. However, this result cannot be extended to defect-hydrogen complexes. In general, the sign of the shift does not indicate whether the hydrogen atom is located at a BC or AB site. © 2006 American Institute of Physics.
Author(s): Wardle MG, Goss JP, Briddon PR
Publication type: Article
Publication status: Published
Journal: Applied Physics Letters
ISSN (print): 0003-6951
ISSN (electronic): 1520-8842
Publisher: American Institute of Physics
Notes: Article no. 261906
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