Electronic structure of intercalated metal disulfides (Ag1/3TiS2 and Fe1/3TiS2) studied by XPS and theoretical calculations
Résumé
The effect of metal intercalation (silver and iron) into 1T-CdI2-type TiS2 layered crystals, expressed as MxTiS2, has been studied by X-ray photoelectron spectroscopy (XPS) and self-consistent electronic calculations (augmented sphere wave method). The spectra are found to depend strongly on the guest metals, and we have shown how the XPS valence bands are modified by the 'host-guest' interactions by using calculated densities of states. In the first approximation, the chemical shift of the core peaks are correlated with Mulliken population analysis.
Mots clés
Approximation theory
Augmented sphere wave method
Band structure
Calculated densities of states
Chemical shift
Core peaks
Crystal structure
Density (specific gravity)
Intercalated metal disulfides
Intercalation
Intercalation compounds
iron
Mulliken population analysis
Silver
Titanium silicide
Transition metals
Valence bands
XPS
X ray photoelectron spectroscopy