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Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data. / Khyzhun, O. Y.; Bekenev, V. L.; Atuchin, V. V. и др.

в: Materials Chemistry and Physics, Том 140, № 2-3, 15.07.2013, стр. 588-595.

Результаты исследований: Научные публикации в периодических изданияхстатьяРецензирование

Harvard

Khyzhun, OY, Bekenev, VL, Atuchin, VV, Galashov, EN & Shlegel, VN 2013, 'Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data', Materials Chemistry and Physics, Том. 140, № 2-3, стр. 588-595. https://doi.org/10.1016/j.matchemphys.2013.04.010

APA

Khyzhun, O. Y., Bekenev, V. L., Atuchin, V. V., Galashov, E. N., & Shlegel, V. N. (2013). Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data. Materials Chemistry and Physics, 140(2-3), 588-595. https://doi.org/10.1016/j.matchemphys.2013.04.010

Vancouver

Khyzhun OY, Bekenev VL, Atuchin VV, Galashov EN, Shlegel VN. Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data. Materials Chemistry and Physics. 2013 июль 15;140(2-3):588-595. doi: 10.1016/j.matchemphys.2013.04.010

Author

Khyzhun, O. Y. ; Bekenev, V. L. ; Atuchin, V. V. и др. / Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data. в: Materials Chemistry and Physics. 2013 ; Том 140, № 2-3. стр. 588-595.

BibTeX

@article{f4c3bca42b8b4bb4919cd3fd11069b2e,
title = "Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data",
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.",
keywords = "A. Oxides, A. Semiconductors, C. Ab initio calculations, C. Photoelectron spectroscopy, D. Electronic structure",
author = "Khyzhun, {O. Y.} and Bekenev, {V. L.} and Atuchin, {V. V.} and Galashov, {E. N.} and Shlegel, {V. N.}",
note = "Copyright: Copyright 2013 Elsevier B.V., All rights reserved.",
year = "2013",
month = jul,
day = "15",
doi = "10.1016/j.matchemphys.2013.04.010",
language = "English",
volume = "140",
pages = "588--595",
journal = "Materials Chemistry and Physics",
issn = "0254-0584",
publisher = "Elsevier",
number = "2-3",

}

RIS

TY - JOUR

T1 - Electronic properties of ZnWO4 based on ab initio FP-LAPW band-structure calculations and X-ray spectroscopy data

AU - Khyzhun, O. Y.

AU - Bekenev, V. L.

AU - Atuchin, V. V.

AU - Galashov, E. N.

AU - Shlegel, V. N.

N1 - Copyright: Copyright 2013 Elsevier B.V., All rights reserved.

PY - 2013/7/15

Y1 - 2013/7/15

N2 - 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.

AB - 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.

KW - A. Oxides

KW - A. Semiconductors

KW - C. Ab initio calculations

KW - C. Photoelectron spectroscopy

KW - D. Electronic structure

UR - http://www.scopus.com/inward/record.url?scp=84878268564&partnerID=8YFLogxK

U2 - 10.1016/j.matchemphys.2013.04.010

DO - 10.1016/j.matchemphys.2013.04.010

M3 - Article

AN - SCOPUS:84878268564

VL - 140

SP - 588

EP - 595

JO - Materials Chemistry and Physics

JF - Materials Chemistry and Physics

SN - 0254-0584

IS - 2-3

ER -

ID: 27430971