Abstract
The effect of atomic hydrogen adsorption on -terminated and SrO-terminated (001) surfaces is studied using density functional theory calculations. Several adsorption coverages (1/12, 1/6, 1/3, 1/2, 2/3, and 1 monolayer) are considered. It is found that the hydrogen adsorption shows site selectivity and causes remarkable surface distortion. Surface metallicity induced by the hydrogen adsorption is observed and revealed to be caused by the electron donation from hydrogen to the surface. Our results suggest a mechanism of hydrogen-induced degradation and hydrogen-sensitive characteristics of -based devices.
- Received 14 August 2008
DOI:https://doi.org/10.1103/PhysRevB.79.035311
©2009 American Physical Society