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

Research output: Contribution to journalArticlepeer-review

60 Citations (Scopus)

Abstract

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
Volume140
Issue number2-3
DOIs
Publication statusPublished - 15 Jul 2013
Externally publishedYes

Keywords

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

Fingerprint

Dive into the research topics of 'Electronic properties of ZnWO<sub>4</sub> based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data'. Together they form a unique fingerprint.

Cite this