Si 2p core-level shifts in small molecules: a first principles study

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Published under licence by IOP Publishing Ltd
, , Citation Alfredo Pasquarello et al 1996 Phys. Scr. 1996 118 DOI 10.1088/0031-8949/1996/T66/018

1402-4896/1996/T66/118

Abstract

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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10.1088/0031-8949/1996/T66/018