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Hyperfine Interactions of cis and trans Octahedral Fe 2+ Sites in the Layered Silicate Annite
Author(s) -
Terra Joice,
Ellis Donald E.
Publication year - 1998
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1998.tb02363.x
Subject(s) - hyperfine structure , octahedron , chemistry , atom (system on chip) , mössbauer spectroscopy , crystallography , magnetic moment , silicate , squid , spin (aerodynamics) , density functional theory , atomic physics , nuclear magnetic resonance , condensed matter physics , computational chemistry , physics , crystal structure , ecology , organic chemistry , computer science , thermodynamics , embedded system , biology
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 μ B in both octahedral sites.