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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 ...
Influence of mechanical alloying on dielectric features of ferroelectric BaTio₃ microcrystals
(ESG, 2014)
Dielectric features of BaTiO₃ microcrystals made by mechanical alloying method in the ball mill of SPEX 8000 are studied. Temperature and hysteresis loops are investigated and Curie temperature as well as dielectric constant ...
Thermoelectric properties, electronic structure and optoelectronic properties of anisotropic Ba₂Tl₂CuO₆ single crystal from DFT approach
(Elsevier/NORTH-HOLLAND, 2014-03)
First principle calculation was performed for the electronic structure, electronic charge density, Fermi surface, optical and thermoelectric properties of Ba₂Tl₂CuO₆ compound. From the electronic band structure the two ...
The density functional study of electronic structure, electronic charge density, linear and nonlinear optical properties of single crystal alpha-LiAlTe₂
(Elsevier, 2014)
Self-consistent calculations is performed using the full potential linear augmented plane wave (FP-LAPW) technique based on density functional theory (DFT) to investigate the electronic band structure, density of states, ...
NaAuS chicken-wire-like semiconductor: electronic structure and optical properties
(Elsevier, 2014-01)
The electronic structure, charge density and optical properties of NaAuS a chicken-wire-like semiconductor was calculated using full potential linear augmented plane wave based on density functional theory. The Ceperley-Alder ...
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 ...
Insulator to metal transition and optical response of CsCl under pressure
(World Scientific Publishing Company, 2014-03)
First principle calculations on cesium chloride (CsCl) compound have been performed using state of the art full potential linearized augmented plane wave (FP-LAPW) method. Calculated structural parameters are found in ...
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 ...
Optoelectronic and thermoelectric properties of KAuX5 (X = S, Se): A first principles study
(Springer US, 2014-02)
The electronic structure as well as optical and thermoelectric properties of the orthorhombic polychalcogenides of gold KAuX5 (X = S, Se) compounds have been investigated using full-potential linearized augmented plane ...