Abstract
Using a first-principles approach, we calculate core-level shifts at the Si(001)-Si interface. By fully relaxing interfaces between Si and tridymite, a crystalline form of Si, we obtain interface models with good local structural properties and with no electronic states in the Si gap. Calculated values of Si core-level shifts agree well with data from photoemission experiments and show a linear dependence on the number of nearest-neighbor oxygen atoms. Core-hole relaxation accounts for ∼50% of the total shifts, in good agreement with Auger experiments.
- Received 17 October 1994
DOI:https://doi.org/10.1103/PhysRevLett.74.1024
©1995 American Physical Society