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Ab initio study of structural, dielectric, and dynamical properties of zinc-blende ZnX (X = O, S, Se, Te)

โœ Scribed by You Yu; Jingjing Zhou; Huilei Han; Chuanyu Zhang; Tuo Cai; Chengqun Song; Tao Gao


Book ID
116603651
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
393 KB
Volume
471
Category
Article
ISSN
0925-8388

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โœ Wen Gu; Song-You Wang; Ming Xu; Yue-Rui Chen; Liang-Yao Chen; Yu Jia ๐Ÿ“‚ Article ๐Ÿ“… 2009 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 386 KB

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