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

^*Šī darba korespondējošais autors

University of Tartu

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

39 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	1113-1120
Lapu skaits	8
Žurnāls	Materials Chemistry and Physics
Sējums	134
Izdevuma numurs	2-3
DOIs	https://doi.org/10.1016/j.matchemphys.2012.04.003
Publikācijas statuss	Publicēts - 15 jūn. 2012
Ārēji publicēts	Jā

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10.1016/j.matchemphys.2012.04.003

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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.",

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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

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