Browsing School of Materials Engineering (Articles) by Subject "Generalized gradient approximations"
Now showing items 1-2 of 2
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Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal
(Springer US, 2013)A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were ... -
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. ...