Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides.

Dudarev S. L., Castell M. R., Botton G. A., Savrasov S. Y., Muggelberg C., Briggs G. A. D., Sutton A. P., Goddard D. T.

Ukaea Fus Culham Sci Ctr D3 Abingdon Ox14 3db Oxon England
Univ Oxford Dept Mat Oxford Ox1 3ph England
Canada Ctr Mineral & Energy Technol Mat Technol Lab Ottawa On K1a 0g1 Canada
Max Planck Inst Festkorperforsch D-70569 Stuttgart Germany
Bnfl Springfields Works Res & Technol Preston Pr4 0xj Lancs England

Using a theoretical approach combining the local spin density approximation (LSDA) of density functional theory and the Hubbard U term (LSDA + U). we analyse the connection between the experimentally observed electron energy loss spectra and elevated temperature scanning tunnelling images of surfaces of semiconducting nickel monoxide NiO and uranium dioxide UO2. We show that a combination of electron energy loss spectroscopy, atomic-resolution tunnelling imaging and first principles ab initio calculations provides a powerful tool for studying electronic and structural properties of surfaces of transition metal and actinide oxides.

Micron, 31 363-372, 2000.

Max-Planck Institut für Festkörperforschung;
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