Si 2p core-level shifts in small molecules: a first principles study
Alfredo Pasquarello; Mark S Hybertsen; Roberto Car
Журнал:
Physica Scripta
Дата:
1996-01-01
Аннотация:
Si 2p core-level shifts for a series of molecules are calculated within the local density approximation to density functional theory. Using a pseudopotential 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.
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