Understanding STM images and EELS spectra of oxides with strongly correlated electrons: a comparison of nickel and uranium oxides
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.
Dudarev
SL
Department of Materials, University of Oxford, UK. sergei.dudarev@ukaea.org.uk
Castell
MR
Botton
GA
Savrasov
SY
Muggelberg
C
Briggs
GA
Sutton
AP
Goddard
DT