Browsing Center of Excellence for Geopolymer and Green Technology (CEGEOGTECH) (Articles) by Subject "Optical properties"
Now showing items 1-8 of 8
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Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆
(Elsevier/NORTH-HOLLAND, 2014)The electronic structure, charge density and Fermi surface of Na₃VF₆ compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed ... -
Electronic structure, Fermi surface and optical properties of metallic compound Be₈(B₄₈)B₂
(Elsevier/NORTH-HOLLAND, 2014-02)The band structure, density of states, electronic charge density, Fermi surface and optical properties for B₈(Be₄₈)B₂ compound has been investigated in the support of density functional theory (DFT). The atomic positions ... -
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries
(Elsevier, 2014)Theoretical analysis of electronic structure and optical properties of LiFeSO₄OH, using the full-potential linearized augmented plane waves (FPLAPW), on the basis of density-functional theory (DFT), with in the local density ... -
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole
(Electrochemical Science Group (ESG), 2013)First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the ... -
Structural, elastic, thermal, electronic and optical properties of Ag₂O under pressure
(Elsevier, 2014-02)In present paper, the structural, elastic, thermal, electronic, optical properties at ambient and high-pressure study of Ag₂O are performed using the full-potential linearized augmented plane wave (FP-LAPW) method within ... -
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 ... -
Theoretical study of the structural, electronic structure, fermi surface, electronic charge density and optical properties of the of LnVO4 (Ln= Sm, Eu, Gd and Dy)
(Electrochemical Science Group (ESG), 2013-08)We present first-principles calculations of the electronic structure, Fermi surface, electronic charge density and optical properties of LnVO4(Ln= Sm, Eu, Gd and Dy) based on density-functional theory using the local density ... -
Thermoelectric properties, effective mass, chemical bonding, and optical properties of 1,3,6-trimetylo-alloxazine: C₁₃H₁₂N₄O₂
(ESG, 2014)The thermoelectric properties, electronic band structure, density of states, chemical bonding, optical properties, electrons and holes effective mass of 1,3,6-trimetylo-alloxazine are calculated by using the full potential ...