Ab-initio studies of the electronic and optical properties of ZnWO 4 and CdWO 4 single crystals

M. G. Brik; V. Nagirnyi; M. Kirm

doi:10.1016/j.matchemphys.2012.04.003

Ab-initio studies of the electronic and optical properties of ZnWO ₄ and CdWO ₄ single crystals

M. G. Brik^*
, V. Nagirnyi
, M. Kirm

^*Corresponding author for this work

University of Tartu

Research output: Contribution to journal › Article › peer-review

39 Citations (Scopus)

Abstract

Two technologically important materials - cadmium tungstate CdWO ₄ and zinc tungstate ZnWO ₄ - are studied in details using the plane wave based first-principles calculations. The optimized crystal structures were used to calculate the electronic and optical properties of both materials. Comparison of the calculated results with the available in the literature experimental X-ray photoelectron spectra (XPS) and reflectivity spectra yielded good agreement and allowed for assignment of the experimentally observed features, including those induced by difference between the Cd 4d and Zn 3d states. In addition, the variations in the electron density distributions related to two crystallographically in equivalent oxygen positions were revealed.

Original language	English
Pages (from-to)	1113-1120
Number of pages	8
Journal	Materials Chemistry and Physics
Volume	134
Issue number	2-3
DOIs	https://doi.org/10.1016/j.matchemphys.2012.04.003
Publication status	Published - 15 Jun 2012
Externally published	Yes

Keywords

Ab initio calculations
Crystal structure
Electronic materials
Electronic structure

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10.1016/j.matchemphys.2012.04.003

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title = "Ab-initio studies of the electronic and optical properties of ZnWO 4 and CdWO 4 single crystals",

abstract = "Two technologically important materials - cadmium tungstate CdWO 4 and zinc tungstate ZnWO 4 - are studied in details using the plane wave based first-principles calculations. The optimized crystal structures were used to calculate the electronic and optical properties of both materials. Comparison of the calculated results with the available in the literature experimental X-ray photoelectron spectra (XPS) and reflectivity spectra yielded good agreement and allowed for assignment of the experimentally observed features, including those induced by difference between the Cd 4d and Zn 3d states. In addition, the variations in the electron density distributions related to two crystallographically in equivalent oxygen positions were revealed.",

keywords = "Ab initio calculations, Crystal structure, Electronic materials, Electronic structure",

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doi = "10.1016/j.matchemphys.2012.04.003",

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T1 - Ab-initio studies of the electronic and optical properties of ZnWO 4 and CdWO 4 single crystals

AU - Brik, M. G.

AU - Nagirnyi, V.

AU - Kirm, M.

PY - 2012/6/15

Y1 - 2012/6/15

N2 - Two technologically important materials - cadmium tungstate CdWO 4 and zinc tungstate ZnWO 4 - are studied in details using the plane wave based first-principles calculations. The optimized crystal structures were used to calculate the electronic and optical properties of both materials. Comparison of the calculated results with the available in the literature experimental X-ray photoelectron spectra (XPS) and reflectivity spectra yielded good agreement and allowed for assignment of the experimentally observed features, including those induced by difference between the Cd 4d and Zn 3d states. In addition, the variations in the electron density distributions related to two crystallographically in equivalent oxygen positions were revealed.

AB - Two technologically important materials - cadmium tungstate CdWO 4 and zinc tungstate ZnWO 4 - are studied in details using the plane wave based first-principles calculations. The optimized crystal structures were used to calculate the electronic and optical properties of both materials. Comparison of the calculated results with the available in the literature experimental X-ray photoelectron spectra (XPS) and reflectivity spectra yielded good agreement and allowed for assignment of the experimentally observed features, including those induced by difference between the Cd 4d and Zn 3d states. In addition, the variations in the electron density distributions related to two crystallographically in equivalent oxygen positions were revealed.

KW - Ab initio calculations

KW - Crystal structure

KW - Electronic materials

KW - Electronic structure

UR - https://www.scopus.com/pages/publications/84861532455

U2 - 10.1016/j.matchemphys.2012.04.003

DO - 10.1016/j.matchemphys.2012.04.003

M3 - Article

AN - SCOPUS:84861532455

SN - 0254-0584

VL - 134

SP - 1113

EP - 1120

JO - Materials Chemistry and Physics

JF - Materials Chemistry and Physics

IS - 2-3

ER -

Ab-initio studies of the electronic and optical properties of ZnWO ₄ and CdWO ₄ single crystals

Abstract

Keywords

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