Resolving hydrogen binding sites by pressure—A first-principles prediction for ZnO

Limpijumnong, Sukit; Zhang, S. B.
April 2005
Applied Physics Letters;4/11/2005, Vol. 86 Issue 15, p151910
Academic Journal
The binding sites and vibrational frequencies ω 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 ω 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.


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