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 language||English (US)|
|Number of pages||4|
|Journal||Journal of the American Ceramic Society|
|State||Published - Mar 1998|
ASJC Scopus subject areas
- Ceramics and Composites
- Materials Chemistry