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

Alfredo Pasquarello, Mark S. Hybertsen, Roberta Car

Research output: Contribution to journalArticle

18 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)118-120
Number of pages3
JournalPhysica Scripta T
Volume66
DOIs
StatePublished - Jan 1 1996
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Mathematical Physics
  • Condensed Matter Physics

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