Browsing by Author "Bin-Omran, S."

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Structural, Electronic, Optical and Thermodynamic Properties of the Cubic Quadratic Quaternary Alloys Gaxin1-Xasyn1 Insight From Dft Computations
(Elsevier, 2021) Abdiche, A.; Oualdine, A.; Guemou, M.; Khenata, R.; Soyalp, F.; Ahmed, R.; Bin-Omran, S.
In this study, we present our predicted results related to the structural, electronic, and optical properties of Ga(x)In(1-x)AsyN(1-y) quaternary alloys while assessing the associated zinc blende binary and ternary compounds. All calculations are performed by employing the full-potential linearized augmented plane wave plus local orbital method (FP-L(APW + lo)) based on density functional theory (DFT) and implemented in the WIEN2k computational package for crystalline materials. The exchange-correlation energy and potential functional are treated by the local density approximation (LDA) parameterized by Perdew-Wang (PW) and the PBE functional for solids, i.e., PBEsol-GGA, for the calculations of structural parameters, while the Tran-Blaha Becke-Johnson (TB-mBJ) potential approximation combined with PBE-GGA is applied for band structure calculation. The composition-dependent results of the lattice parameters, bulk modulus, and bandgap energy are also studied by performing a quadratic fit, where nonlinear variations in the results are observed. One can note that the bandgap energies are direct for all considered compositions (x, y). Moreover, the dielectric behavior, refractive index, and loss energy are predicted in the context of the optical properties, and the variation in the composition slightly affects the optical stability of the studied alloys. We have also carried out predictions of the thermodynamic properties such as the lattice parameter a(P, T), the Debye temperature theta(D), the heat capacity C-v, and the entropy S using the GIBBS program. To the best of our knowledge, this work represents the first theoretical study on these quaternary alloys and awaits experimental confirmation.
Theory Study of Structural Parameters, Elastic Stiffness, Electronic Structures and Lattice Dynamics of Rbrh3 (R = Sc, Y, La and Lu)
(Elsevier Science Bv, 2012) Bouhemadou, A.; Ugur, G.; Ugur, S.; Soyalp, F.; Khenata, R.; Bin-Omran, S.
Density functional-based method has been used to investigate the systematic trends for structural parameters, elastic stiffness, lattice dynamics and thermal properties of cubic perovskite-type RBRh3 depending on the type of R atoms (R are Sc, Y, La and Lu). The structural parameters, single-crystal elastic constants, directional elastic wave velocities and their pressure dependence are calculated and analyzed in comparison with the available experimental and theoretical data. A set of isotropic elastic parameters and related properties, namely bulk and shear moduli, Young's modulus, Poisson's ratio, Lame's coefficients, average sound velocity. Debye temperature and thermal conductivity are predicted in the frame work of the Voigt-Reuss-Hill approximation for the polycrystalline RBRh3. The correlation between the mechanical properties and electronic structures has been discussed. Using the density-functional perturbation theory (DFPT), the phonon properties of RBRh3 (R = Sc, Y and La) are investigated for the first time. (C) 2011 Elsevier B.V. All rights reserved.