Browsing by Author "Abdiche, A."

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Ab Initio Investigation of the Structural, Electronic and Optical Properties of Cubic Gaas1-X P X Ternary Alloys Under Hydrostatic Pressure
(Springer, 2015) Moussa, R.; Abdiche, A.; Abbar, B.; Guemou, M.; Riane, R.; Murtaza, G.; Soyalp, F.
The structural, electronic and optical properties of the GaAs1-x P (x) ternary alloys together with their binary GaP and GaAs compounds were investigated in the zinc-blende (ZB) phase using the density functional theory. The lattice constant of the GaAs compound decreases while its bulk modulus increases when the doping concentration of the P dopant is increased. In addition, both parameters (lattice constant and bulk modulus) show small deviations from the linear concentration dependence. The energy band gap of the GaAs compound is of the direct nature, which increases with the increase in the P dopant concentration, whereas at higher P dopant concentration, the band gap shifts from direct to indirect character. On the other hand, the hydrostatic pressure has a significant effect on the band structure of the investigated compounds where the binary GaAs compound changes from a direct band gap semiconductor to an indirect band gap semiconductor at P a parts per thousand yen 5 GPa. Furthermore, the pressure-dependence of the optical properties of the GaAs, GaP and GaAs0.75P0.25 alloy were also investigated, where the calculated zero frequency refractive index and the dielectric function are also compared with the experimental results as well as with different empirical models.
Computational Investigations on Band Structure and Optical Properties of the Besexte1-X Alloys Through the Fp-Lapw Approach
(Elsevier Gmbh, 2017) Hadji, K.; Abdiche, A.; Soyalp, F.; Bin Omran, S.; Khenata, R.
In this paper, we have theoretically explored the structural, electronic and optical properties of the zinc blende structure of ternary alloys using the full-potential linearized augmented plane wave (FP-LAPW) method within the density-functional theory (OFF) as implemented in the Wien2 K code. The electronic properties were computed using the following two approximations: the generalized gradient approximation (GGA) and the Tran-Blaha-modified Becke-Johnson potential (TB-mBJ). The obtained results clearly show that ternary alloys exhibit large and direct band gaps while binary compounds are indirect band gap semiconductors. (C) 2016 Elsevier GmbH. All rights reserved.
First Principles Calculation of the Structural, Electronic, Optical and Elastic Properties of the Cubic Alxga1-Xsb Ternary Alloy
(Elsevier, 2021) Moussa, R.; Abdiche, A.; Khenata, R.; Soyalp, F.
The aim of this paper is to investigate the structural, electronic, optical and elastic properties of the cubic AlxGa1-xSb ternary alloy with their related binary compounds GaSb and AlSb. The calculations are performed within density functional theory (DFT) using full-potential linearized augmented plane wave (FP-LAPW) method as implemented in Wien2k package. It is found that the lattice parameter of the AlxGa1-xSb ternary alloy shown a non-linear variation with the Aluminum (Al) mole fraction. Beside, the band gap variations with the composition of the ternary alloy exhibit also a small deviation from the Vegard's law, and the obtained results confirm the semiconducting character of the studied materials. Furthermore, the optical properties of the materials are calculated and compared with the theoretical models and with the experimental data found in the literature where a good agreement is observed. The elastic properties of the studied alloys are also determined in this study and they are compared with other works available in the literature.
First-Principle Study of the Structural, Electronic, and Optical Properties of Cubic Innxp1-X Ternary Alloys Under Hydrostatic Pressure
(Walter de Gruyter Gmbh, 2016) Hattabi, I.; Abdiche, A.; Moussa, R.; Riane, R.; Hadji, K.; Soyalp, F.; Khenata, R.
In this article, we present results of the first-principle study of the structural, electronic, and optical properties of the InN, InP binary compounds and their related ternary alloy InNxP1-x in the zinc-blend (ZB) phase within a nonrelativistic full potential linearised augmented plan wave (FP-LAPW) method using Wien2k code based on the density functional theory (DFT). Different approximations of exchange-correlation energy were used for the calculation of the lattice constant, bulk modulus, and first-order pressure derivative of the bulk modulus. Whereas the lattice constant decreases with increasing nitride composition x. Our results present a good agreement with theoretical and experimental data. The electronic band structures calculated using Tran-Blaha-modified Becke-Johnson (TB-mBJ) approach present a direct band gap semiconductor character for InNxP1-x compounds at different x values. The electronic properties were also calculated under hydrostatic pressure for (P = 0.00, 5.00, 10.0, 15.0, 20.0, 25.0 GPa) where it is found that the InP compound change from direct to indirect band gap at the pressure P = 7.80 GPa. Furthermore, the pressure effect on the dielectric function and the refractive index was carried out. Results obtained in our calculations present a good agreement with available theoretical reports and experimental data.
First-Principles Study of Structural, Electronic, and Optical Properties of Cubic Inasxnyp1-X Triangular Quaternary Alloys
(Iop Publishing Ltd, 2017) Hattabi, I.; Abdiche, A.; Soyalp, F.; Moussa, R.; Riane, R.; Hadji, K.; Khenata, R.
In this paper, we investigated the structural, electronic and optical properties of InAs, InN and InP binary compounds and their related ternary and quaternary alloys by using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory (DFT). The total energies, the lattice parameters, and the bulk modulus and its first pressure derivative were calculated using different exchange correlation approximations. The local density approach (LDA) and Tran-Blaha modified Becke-Johnson (TB-mBJ) approximations were used to calculate the band structure. Nonlinear variations of the lattice parameters, the bulk modulus and the band gap with compositions x and y are found. Furthermore, the optical properties and the dielectric function, refractive index and loss energy were computed. Our results are in good agreement with the validated experimental and theoretical data found in the literature.
Pressure Effect on the Structural, Electronic and Optical Properties of the Cubic Triangular Quaternary Bnxasyp1-X Alloys: First Principle Study
(Elsevier, 2018) Hattabi, I; Abdiche, A.; Semari, F.; Khenata, R.; Soyalp, F.
Predicted results of the structural, electronic and optical properties of the cubic zinc-blende phase of BN, BAs and BP binary compounds and their related ternary and quaternary alloys are presented. The density functional theory (DFT) within full potential linearized augmented plan wave (FP-LAPW) is employed. Different exchange correlation approximations were used to calculate the structural properties as well as the total energies, lattice parameters, bulk modulus and its first pressure derivative. The electronic band structures were treated with the local density approach and Tran Blaha modified Beck-Johnson (TB-mBJ) approximation. A quadratic fit of the lattice parameter, bulk modulus and band gap was performed, where a nonlinear variation with the composition x and y is found. Moreover, the optical properties have been investigated, where the dielectric behavior, the refractive index variations and the loss energy were studied. Furthermore, the electronic and optical properties were computed under hydrostatic pressure. Our results showed great agreement with the previous available experimental and theoretical data found in the literature.
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.
Studying Structural, Electronic and Optical Properties of Zinc-Blende Ga1-Xalxp at Normal and Under Pressure by Means of First Principle
(Institute of Physics Publishing, 2015) Moussa, R.; Abdiche, A.; Khenata, R.; Rai, D.P.; Ahmed, W.K.; Omran, S.B.; Soyalp, F.
Structural, electronic and optical properties of the zinc-blende Ga1-xAlxP ternary alloys with their ordered AlP and GaP binary compounds have been investigated, using the full potential linearized augmented plane wave method in conjunction with the density functional theory. The total energies are carried out to calculate the lattice constant, bulk modulus and its pressure derivative of the zincblende AlP, GaP binary compounds and their corresponding ternary Ga1-xAlxP solid solutions for the compositions (x = 0.25, 0.50 and 0.75). The band gap energies and the optical properties of these materials are investigated at normal pressure condition as well as under high pressure levels. The estimated results obtained from this work are justified, discussed and compared with the experimental data and other available theoretical works. © 2015 IOP Publishing Ltd.