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. et al.
In: Materials Chemistry and Physics, Vol. 140, No. 2-3, 15.07.2013, p. 588-595.Research output: Contribution to journal › Article › peer-review
}
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