Experimental high-energy transmission electron energy-loss absorption spectra from the oxygen K edges of NbO2, MoO2, and WO 2 are compared with electronic structure calculations for the relevant empty states, based on the linear augmented plane wave (plus local orbital) method, in the local density approximation. These are also compared with calculations for an idealized rutile structure. The agreement of these ground-state density functional theory calculations (without core-hole effects) for these transition metal dioxides at our resolution of about 1 eV is excellent, and shows in each case an underlying structure consisting of five main peaks, despite differences in local atomic and electronic structure. We find also that shoulderlike features on an eg peak can be related to structural distortions induced by the formation of metal-metal bonds.
|Original language||English (US)|
|Number of pages||7|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Dec 2004|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics