HR: 11:35h
AN: V21E-06 INVITED     [PDF]
TI: Solid state magnetic resonance from first principles: applications to silicates
AU: * Pickard, C
EM: cjp20@cam.ac.uk
AF: TCM Group, Cavendish Laboratory, Madingley Rd., Cambridge, CB3 0HE United Kingdom
AU: Profeta, M
EM: mickael.profeta@lmcp.jussieu.fr
AF: LMCP, Universit\'e Pierre et Marie Curie, 4 Place Jussieu, Paris, 75252 France
AU: Mauri, F
EM: mauri@lmcp.jussieu.fr
AF: LMCP, Universit\'e Pierre et Marie Curie, 4 Place Jussieu, Paris, 75252 France
AB: I will describe a recently developed technique for the prediction of magnetic resonance properties (NMR and EPR/ESR) of the solid state. The method is implemented within density functional theory, and periodic boundary conditions, and uses the efficient plane-wave basis and pseudopotential combination. I will demonstrate the method by reference to applications to the silicates: the assignment of the NMR spectra of the zeolite Ferrierite, and EPR g-tensor measurements of defects in quartz.
DE: 3620 Crystal chemistry
DE: 3924 High-pressure behavior
SC: Volcanology, Geochemistry, Petrology [V]
MN: 2003 Fall Meeting