Parameter-free calculation of K alpha chemical shifts for Al, Si, and Ge oxides

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Abstract

The chemical shifts of the K alpha radiation line from Al, Si, and Ge ions between their elemental and oxide forms are calculated within the framework of density functional theory using ultrasoft pseudopotentials. It is demonstrated that this theoretical approach yields quantitatively accurate results fur the systems investigated, provided that relaxations of the valence electrons upon the core-hole transition are properly accounted for. Therefore, such calculations provide a powerful tool for identification of impurity states based on x-ray fluorescence data. Results for an Al impurity implanted in silica are found to be in excellent agreement with experimental data, providing support for the proposed atomic geometry.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume63
Issue number19
Pages (from-to)193102
ISSN0163-1829
DOIs
Publication statusPublished - 2001

Bibliographical note

Copyright (2001) American Physical Society

Keywords

  • SILICA
  • SURFACE
  • AUGMENTED-WAVE METHOD
  • COORDINATION
  • ULTRASOFT PSEUDOPOTENTIALS
  • MOLECULAR-ORBITAL CALCULATION
  • DENSITY-FUNCTIONAL CALCULATIONS

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