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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 ...
Electronic structure of quaternary chalcogenide Ag₂In₂Ge(Si)S₆ single crystals and the influence of replacing Ge by Si: Experimental X-ray photoelectron spectroscopy and X-ray diffraction studies and theoretical calculations
(American Scientific Publishers, 2013-04)
Ag₂In₂GeS₆ and Ag₂InSiS₆ are two interesting quaternary-sulfide single crystals. Starting from our previous investigation on Ag₂In₂GeS₆ single crystals, the Ag₂In₂SiS₆ is investigated here. We demonstrate the effect of ...
Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
(Elsevier B.V., 2013-04-05)
A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron ...
Laser operated elasto-optical features of La 2CaB 10O 19:Pr 3+ polymer nanocomposites
(Elsevier B.V., 2012-10)
We have discovered a principal role of the polymer matrices on the spectral dependences of piezooptical coefficients of La 2CaB 10O 19:Pr 3+ (LCBO:Pr) nanocomposites formed by polymethylmethacrylate (PMMA) and polycarbonate ...
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 ...