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Structural, electronic and elastic properties of the new ternary alkali metal chalcogenides KLiX (X = S, Se and Te)

โœ Scribed by T. Seddik; R. Khenata; A. Bouhemadou; D. Rached; Dinesh Varshney; S. Bin-Omran


Book ID
116376245
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
874 KB
Volume
61
Category
Article
ISSN
0927-0256

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The electronic and optical properties of BaM x O 1ร€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 1ร€x obeys the Vegard model while the energy gap of BaM x O 1ร€x shows a