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

    Research output: Contribution to journalJournal articleResearchpeer-review

    358 Downloads (Pure)

    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

    Fingerprint

    Dive into the research topics of 'Parameter-free calculation of K alpha chemical shifts for Al, Si, and Ge oxides'. Together they form a unique fingerprint.

    Cite this