Browsing Center of Excellence for Geopolymer and Green Technology (CEGEOGTECH) (Articles) by Subject "DFT calculation"
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Electronic band structure and specific features of AA- and AB-stacking of carbon nitride (C₃N₄): DFT calculation
(Royal Society of Chemistry, 2014-01)The state-of-the-art all-electron full potential linear augmented plane wave based on density functional theory was applied for calculating the structural, electronic band structure, effective mass, density of state, and ... -
Structural, electronic, and optical properties of orthorhombic and triclinic BiNbO4 determined via DFT calculations
(Springer Science+Business Media New York., 2014-11)We performed ab initio calculations using the FPLAW method with the local density approximation (LDA) implemented in the WIEN2 k code for the orthorhombic (α) and triclinic (β) phases of BiNbO4. The modified Becke-Johnson ...