Abstract
First principles density functional calculations for adsorption of Ti on indicate that interfaces become intermixed. Substitutional Ti replaces a surface Al atom rather than a subsurface Al, and the Al-terminated surface is unstable under Ti adsorption. Adsorbed Ti displaces the surface Al, resulting in a mixed Ti/Al interfacial layer instead of a sharp interface. Our results provide a coherent picture of the structural and electronic properties of this interface and are consistent with available experimental data.
- Received 5 July 2002
DOI:https://doi.org/10.1103/PhysRevB.66.125408
©2002 American Physical Society