Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data

O. Y. Khyzhun, V. L. Bekenev, V. V. Atuchin, E. N. Galashov, V. N. Shlegel

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Total and partial densities of states of the atoms constituting zinc tungstate, ZnWO4, have been calculated using the ab initio full potential linearized augmented plane wave (FP-LAPW) method. The theoretical data reveal that main contributors in the valence band of ZnWO4 are the Zn 3d-, W 5d- and O 2p-like states: the Zn 3d- and W 5d-like states contribute mainly at the bottom, whilst the O 2p-like states at the top of the valence band, with also significant portions of contributions of the above states throughout the whole valence-band region of the tungstate under study. In addition, data of our band-structure FP-LAPW calculations indicate that the conduction band of ZnWO4 is dominated by contributions of the W 5d-like states. To verify the theoretical findings, high-quality inclusion-free ZnWO4 single crystals were specially grown along the [010] direction for the present experimental studies employing the low thermal gradient Czochralski technique. It has been established that, comparison on a common energy scale of the X-ray photoelectron valence-band spectrum and the X-ray emission bands representing the energy distribution of mainly the Zn 3d-, W 5d- and O 2p-like states of ZnWO4 confirm experimentally the present FP-LAPW theoretical data regarding the occupations of the valence band of zinc tungstate.

Original languageEnglish
Pages (from-to)588-595
Number of pages8
JournalMaterials Chemistry and Physics
Issue number2-3
Publication statusPublished - 15 Jul 2013
Externally publishedYes


  • A. Oxides
  • A. Semiconductors
  • C. Ab initio calculations
  • C. Photoelectron spectroscopy
  • D. Electronic structure


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