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First-principles study of lattice dynamics and thermodynamic properties of LiInX2 (X = S, Se, Te)

โœ Scribed by Tianhui Ma; Liang Sun; Chao Xu; Yufeng Chen


Book ID
116608775
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
930 KB
Volume
509
Category
Article
ISSN
0925-8388

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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