Browsing School of Materials Engineering (Articles) by Subject "mBJ"
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Effect of cation substitution on electronic band structure of ZnGeAs 2 pnictides: A mBJLDA approach
(Elsevier B.V., 2012-03)The electronic properties of ABAs 2 (A = Zn, Cd; B = Ge, Sn) compounds have been investigated using WIEN2k implementation of full potential linearized augmented plane wave (FPLAPW) method with an aim to study the effect ... -
First principle calculations of transition metal oxide, AgAlO2, as active photocatalyst: sustainable alternative sources of energy
(Electrochemical Science Group (ESG), 2013)Electronic structure, optical properties and electronic charge density of transition metal oxide, AgAlO2 as active photocatalyst are calculated using full potential linearize augmented plane wave (FP-LAPW) method within ...