Dudarev SL, Castell MR, Botton GA, Savrasov SY, Muggelberg C, Briggs GA, Sutton AP, Goddard DT
Department of Materials, University of Oxford, UK.
Micron. 2000 Aug;31(4):363-72. doi: 10.1016/s0968-4328(99)00115-8.
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.
