Journal
APPLIED PHYSICS LETTERS
Volume 86, Issue 15, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1900935
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The binding sites and vibrational frequencies omega of H in ZnO are studied by first-principles total-energy calculations. In the past, different experiments have observed different primary H vibrational modes, making the comparison with theory, and hence the identification of the most favorable H site, difficult. Here, we show that by applying a hydrostatic pressure, one should be able to make an unambiguous distinction, in particular, between the bond center sites and antibonding sites. This is because w should increase with pressure for the former but decrease for the latter with the magnitude of calculated slopes about 4 cm(-1)/GPa, which should be large enough to measure. (C) 2005 American Institute of Physics.
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