Browsing School of Materials Engineering (Articles) by Subject "Electron charge density"
Now showing items 1-2 of 2
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Electronic structure, chemical bonding features, and electron charge density of the double-cubane single crystal [Sb7S8 Br 2] (AlCl4)3
(American Institute of Physics, 2011-05-16)The present calculations were performed using all-electron full potential linearized augmented plane wave method based on the density functional theory. We have optimized the structure of the double-cubane single crystal ... -
Structural and electronic properties of GaN x As 1-x alloys
(Springer-Verlag., 2012-03)The structural and electronic properties of cubic GaN x As 1-x with N-concentration varying between 0.0 and 1.0 with step of 0.25 were investigated using the full potential-linearized augmented plane wave (FP-LAPW) method. ...