Pseudopotential description of rare earths in oxides: The case of Er2Si2O7

Jesper Lægsgaard, Kurt Stokbro

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    Abstract

    The applicability of ultrasoft pseudopotentials to the problem of rare-earth incorporation in silicates is investigated using the compound Er2Si2O7 as a test case. It is found that density-functional theory within the generalized gradient approximation provides a good description of the structural parameters, when treating the Er 4f states as a partially occupied core shell. The density of states and the distribution of electronic charge are analyzed, and it is concluded that the presence of Er tends to increase the covalency of neighboring Si-O bonds.
    Original languageEnglish
    JournalPhysical Review B Condensed Matter
    Volume63
    Issue number7
    Pages (from-to)075108
    ISSN0163-1829
    DOIs
    Publication statusPublished - 2001

    Bibliographical note

    Copyright (2001) American Physical Society

    Keywords

    • AUGMENTED-WAVE METHOD
    • OXYGEN VACANCIES
    • FLUORESCENCE
    • DENSITY
    • LOCAL-STRUCTURE
    • ULTRASOFT PSEUDOPOTENTIALS
    • AL
    • SILICATE-GLASSES
    • ELECTRON
    • ALPHA-QUARTZ

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