Abstract
We present a unified description of -band level shifts undergone by late transition metals under alloying as a function of the chemical concentration, in the framework of self-consistent tight-binding calculations. We show that all the trends in these level shifts can be predicted from the single knowledge of the initial difference in atomic levels and in bandwidths between the two elements, allowing a perfect two-dimensional mapping in terms of both parameters. These findings are in close agreement with the behavior of core-level shifts measured by x-ray photoemission spectroscopy.
- Received 19 November 2010
DOI:https://doi.org/10.1103/PhysRevB.83.075101
© 2011 American Physical Society