Hyperfine interactions of cis and trans octahedral Fe2+ sites in the layered silicate annite

Joice Terra*, Donald E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticle

2 Scopus citations

Abstract

Spin-polarized first-principles calculations based on density functional theory were performed for 23- and 101-atom embedded clusters representing annite. Hyperfine interactions and magnetic moments were obtained and compared with experimental Mössbauer spectra and SQUID magnetometry measurements. It was found that the electric field gradients and the magnetic fields are profoundly affected by the position of the hydroxyls. The calculated magnetic moments are close to 4 βBin both octahedral sites.

Original languageEnglish (US)
Pages (from-to)465-468
Number of pages4
JournalJournal of the American Ceramic Society
Volume81
Issue number3
DOIs
StatePublished - Mar 1998

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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