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

Результат исследования: Научные публикации в периодических изданияхстатьярецензирование

60 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Страницы (с-по)588-595
Число страниц8
ЖурналMaterials Chemistry and Physics
Том140
Номер выпуска2-3
DOI
СостояниеОпубликовано - 15 июл 2013
Опубликовано для внешнего пользованияДа

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