Electron valence band of zirconium tetrafluoride

The partial p- and d-electron densities of states (DOS’s) in the valence band of β-${\mathrm{ZrF}}_4$ were experimentally profiled through recording its Zr ${\mathit{M}}_{\mathrm{I}\mathrm{V},\mathrm{V}}$ and Zr ${\mathit{L}}_{\mathrm{II}}$ emission bands (spectra) 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. © 1996 The American Physical Society.