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

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 surface...

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Détails bibliographiques
Auteurs principaux: Dudarev, S, Castell, M, Botton, G, Savrasov, S, Muggelberg, C, Briggs, G, Sutton, A, Goddard, D
Format: Journal article
Langue:English
Publié: 2000
Description
Résumé: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.

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