Electron valence band of zirconium tetrafluoride

The partial p- and d-electron densities of states (DOS's) in the valence band of beta-ZrF4 were experimentally profiled through recording its Zr M(IV,V) and Zr L(II) emission bands (spectral by the x-ray spectrometer of an electron probe apparatus. Ab initio calculations were performed to determine the concentrations of individual F- and Zr-atom symmetry groups to the DOS and the number of states. The DOS maxima positions were found to correlate well with the measured peaks of the two bands.