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

Authors
Journal
Optics Communications
0030-4018
Publisher
Elsevier
Publication Date
Volume
282
Issue
1
Identifiers
DOI: 10.1016/j.optcom.2008.09.077

Abstract

Abstract The electronic and optical properties of BaM x O 1− x (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 1− x obeys the Vegard model while the energy gap of BaM x O 1− x shows a different trend with the changing molar fraction x. The optical properties of the BaM x O 1− x 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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