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Structural and electronic properties of GaN x As 1-x alloys
(Springer-Verlag., 2012-03)
The structural and electronic properties of cubic GaN x As 1-x with N-concentration varying between 0.0 and 1.0 with step of 0.25 were investigated using the full potential-linearized augmented plane wave (FP-LAPW) method. ...
Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds
(Elsevier B.V., 2012-01)
The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants ε2average(ω). We have established that application of ...
Band structure, density of states, and crystal chemistry of ZrGa₂ and ZrGa₃ single crystals
(Elsevier, 2013-04)
Using FP-LAPW Method we have performed calculations of the band structure of the ZrGa₂ and ZrGa₃ crystals. The all-electron full potential linearized augmented plane wave method was used to solve the Kohn Sham DFT equations. ...
Electronic band structure and optoelectronic properties of SrCu2X2(X = As, Sb): DFT calculation
(Springer Science+Business Media New York., 2014-07)
All-electron-full potential linear-augmented plane wave method with Engel Vosko approximation was used for calculating the electronic structure, Fermi surface, and optical properties of SrCu2X2 (X = As, Sb). The calculated ...
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 ...
First-principles calculations of structural, elastic, electronic, and optical properties of perovskite-type KMgH3 crystals: Novel hydrogen storage material
(American Chemical Society, 2011-03-31)
We report a first-principles study of structural and phase stability in three different structures of perovskite-types KMgH3 according to H position. While electronic and optical properties were measured only for stable ...
First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloys
(Elsevier B.V., 2011-08-11)
Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg1-xMn xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal ...