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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 ...
Theoretical calculations for MUO3 (M = Na; K; Rb): DFT + U study
(Elsevier B.V., 2014-09)
The energy band structure, density of states and electronic charge density for MUO3 (M = Na; K; Rb) compound has been inspected in support of density functional theory (DFT). We have employed the GGA + U to treat the ...
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 ...
Electrical behaviour of MEH-PPV based diode and transistor
(Elsevier Ltd., 2013-11)
The potential of organic semiconductor based devices for light generation is demonstrated by the commercialisation of display technologies using organic light emitting diode (OLED). In OLED, organic materials plays an ...