Ab initio study of electronic structure
β
Weihua Zhu; Heming Xiao
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Article
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2007
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John Wiley and Sons
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English
β 211 KB
## Abstract Detailed __ab initio__ studies on the electronic structure and optical properties of the heavyβmetal azides have been performed using density functional theory within the generalized gradient approximation. An analysis of band structure, density of states, charge transfer, and bond orde