Si 2p core-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudo-potential approach, the shifts are calculated both in the initial-state approximation and including core-hole relaxation effects. Overall, calculated Si 2p shifts show good agreement with experiment.
All Science Journal Classification (ASJC) codes
- Atomic and Molecular Physics, and Optics
- Mathematical Physics
- Condensed Matter Physics