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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