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Studies of the electronic and optical properties of BaMxO1−x (M = S, Se, Te) using first-principle calculations

✍ Scribed by Wen Gu; Song-You Wang; Ming Xu; Yue-Rui Chen; Liang-Yao Chen; Yu Jia

Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 386 KB
Volume: 282
Category: Article
ISSN: 0030-4018
DOI: 10.1016/j.optcom.2008.09.077

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✦ Synopsis

The electronic and optical properties of BaM x O 1Àx (M = S, Se, Te) have been studied by using the density functional theory implemented with the GGA-PW91 method. The calculated results show that the lattice constant of BaM x O 1Àx obeys the Vegard model while the energy gap of BaM x O 1Àx shows a different trend with the changing molar fraction x. The optical properties of the BaM x O 1Àx compounds with the physical quantities such as the complex dielectric function, the energy loss function and the static dielectric constant, respectively, are given to support the potential applications of the compounds in the future.

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Studies of the electronic and optical properties of BaMxO1−x (M&#xa0;=&#xa0;S, Se, Te) using first-principle calculations

✦ Synopsis

Studies of the electronic and optical properties of BaMxO1−x (M = S, Se, Te) using first-principle calculations