First-principles calculations and X-ray spectroscopy studies of the electronic structure of CuWO4

Hydrothermal synthesis and electronic properties of FeWO4 and CoWO4 nanostructures

“…7 indicate that in the FeWO 4 and CoWO 4 tungstates the main contributions of the W 5d-and O 2p-like states are observed at the bottom and near the top of the valence band, respectively, with contributions of the mentioned states throughout other portions of the valence band of the compounds. These experimental findings are in agreement with theoretical first-principles band-structure calculations of a number of MWO 4 (M = Ca, Cu, Zn, Cd, and Pb) wolframite-and scheelite-type tungstates [28,30,33,34]. These band-structure calculations clearly demonstrate that the W 5d-like states contribute mainly near the bottom of the valence band of MWO 4 (M = Ca, Cu, Zn, Cd, Pb) compounds, whilst the O 2p-like states are the main contributors into the top of the valence band of the above tungstates, with also significant portions of contributions of the O 2p-like states throughout their valence-band regions.…”

“…6 presents the XAS W L III edges of FeWO 4 and CoWO 4 tungstate nanostructures. For comparison, the analogous edges of pure metallic tungsten and the monoclinic form of WO 3 [34] are also plotted. Energy positions of the inflection points of the XAS W L III edges determined in Ref.…”

“…7 displays for the FeWO 4 and CoWO 4 tungstates the X-ray emission W L␤ 5 and O K␣ bands matched with the XPS valenceband spectra provided that a common energy scale is used. The method of matching the above XES and XPS spectra on a common energy scale is analogous to that applied successfully when studying the electronic structure of a number of tungsten-bearing oxides and tungstates [34,43,44]. Results of studies of the X-ray emission bands presented in Fig.…”

“…Due to the fact that many physical and chemical properties of solids can be understood and explained based on their electronic structures, electronic properties of various tungstates were analyzed from experimental and/or theoretical points of view, mainly in NiWO 4 [10], CaWO 4 [16,28], ZnWO 4 [14,30], SrWO 4 [17,32], SnWO 4 [21], PbWO 4 [28,29,31], BaWO 4 [29], CdWO 4 [29,33], and CuWO 4 [12,34]. Regarding FeWO 4 and CoWO 4 tungstates, to the best of our knowledge, their electronic structure has not yet been investigated employing X-ray spectroscopy methods.…”

Presence of excited electronic state in CaWO4 crystals provoked by a tetrahedral distortion: An experimental and theoretical investigation

“…[86][87][88][89]91,92 The similarity of the post-edge XANES spectra in the as-synthesized compounds also indicates that second and further coordination shells are quite similar.…”