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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 ...
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 ...
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 ...
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 ...
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 ...
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 ...