Browsing Journal Articles by Author "Khenata, R."
Now showing items 1-15 of 15
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Density functional calculation for the first and second harmonic generation of the chalcopyrite Ga2AsSb
Reshak, Ali Hussain; Ouahrani, T.; Khenata, R.; Otero-de-la-Roza, A.; Luana, V.; Baltache, H. (Elsevier B. V., 2011-01)An ab initio study of the band structure, density of states, topology of the electron density and the spectral features of the linear and non-linear optical properties of the Ga2AsSb chalcopyrite are presented. The lattice ... -
Effect of increasing tellurium content on the electronic and optical properties of cadmium selenide telluride alloys CdSe1-xTe x: An ab initio study
Ali Hussain, Reshak, Prof. Dr.; Kityk, I. V.; Khenata, R.; Auluck, S. (Elsevier B.V., 2011-06-16)An all electron full potential linearized augmented plane wave method, within a framework of GGA (EV-GGA) approach, has been used for an ab initio theoretical study of the effect of increasing tellurium content on the band ... -
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Kityk, I. V.; Khenata, R.; Auluck, S. (Elsevier Inc., 2011-08)From the refined atomic positions obtained by Belmal et al. (2004) using X-ray diffraction for Li0.50Co0.25TiO(PO4), we have performed a structural optimization by minimizing the forces acting on the atoms keeping the ... -
Electronic properties of orthorhombic LiGaS2 and LiGaSe 2
Reshak, Ali H.; Auluck, S.; Kityk, I. V.; Yarub K.A, Al-Douri; Khenata, R.; Bouhemadou, A. (Springer Berlin/Heidelberg, 2009)We report theoretical calculations of the band structure and density of states for orthorhombic LiGaS2 (LGS) and LiGaSe2 (LGSe). These calculations are based on the full potential linear augmented plane wave (FP-LAPW) ... -
First principles study of the structural, elastic and electronic properties of Ti2InC and Ti2InN
Benayad, N.; Khenata, R.; Litimein, F.; Reshak, Ali Hussin; Rabah, M.; Baltache, H. (World Scientific Publishing Company, 2011-04-20)The structural, elastic and electronic properties of Ti2InC and Ti2InN compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange and correlation potential is treated ... -
First-principle calculations to investigate the elastic and thermodynamic properties of RBRh 3 (R =Sc, y and La) perovskite compounds
Litimein, F.; Khenata, R.; Bouhemadou, Abdelmadjid; Yarub, Al-Douri, Prof. Dr.; S., Omran (Taylor and Francis Group, 2012-01-20)We have performed first-principle calculations using the full-potential linear augmented plane wave (FP-LAPW) method within density functional theory (DFT) to investigate the structural, elastic and thermodynamic properties ... -
First-principles calculations of the structural, electronic and optical properties of cubic BxGa1−xAs alloys
Guemou, M.; Bouhafs, B.; Abdiche, A.; Khenata, R.; Yarub, Al - Douri; S., Omran (Elsevier B.V., 2012-04-15)Density functional calculations are performed to study the structural, electronic and optical properties of technologically important BxGa1−xAs ternary alloys. The calculations are based on the total-energy calculations ... -
First-principles calculations to investigate optical properties of B yAl xIn 1-x-yN alloys for optoelectronic devices
Yarub, Al - Douri; Merabet, B.; Abid, H.; Khenata, R. (Elsevier Ltd., 2012-03)First-principles density-functional theory of Full-Potential Linear Augmented Plane Wave (FP-LAPW) within local density approximation (LDA) of the optical properties of B yAl xIn 1- x-yN systems (with x = 0.187 and y = ... -
FP-LAPW investigation of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite
Ayeb, Y.; Ouahrani, T.; Khenata, R.; Reshak, Ali H.; Rached, D.; Bouhemadou, A.; Arrar, A. (Elsevier B. V., 2010-12)A theoretical study of structural, electronic, linear and nonlinear optical properties of ZnIn2Te4 defect-chalcopyrite is presented using the full-potential linearized augmented plane-wave (FP-LAPW) method. The exchange ... -
Further optical properties of CdX (X¼ S, Te) compounds under quantum dot diameter effect: Ab initio method
Yarub, Al - Douri; Baaziz, H.; Charifi, Z.; Khenata, R.; Uda, Hashim, Prof. Dr.; Al-Jassim, M. (Elsevier Ltd., 2012-09)For energy band calculations, the indirect energy gap (G X) is calculated using density functional theory (DFT) of the full potential-linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2K code. The ... -
Morphology, analysis and properties studies of CdS nanostructures under thiourea concentration effect for photovoltaic applications
Yarub, Al-Douri, Assoc. Prof. Dr.; Jamal H., Waheb; Mohammed Ameri; Khenata, R.; Abdelmadjid, Bouhemadou; Ali Hussain, Reshak, Prof. Dr. (Electrochemical Science Group, 2013-08)CdS nanostructures are prepared by sol-gel spin coating method using different thiourea concentrations. The thiourea concentration effect for CdS nanostructures deposited on quartz substrate is studied. The CdS nanostructures ... -
Prediction study of the structural and elastic properties for the cubic skutterudites LaFe4A12 (A = P, As and Sb) under pressure effect
Hachemaoui, M.; Khenata, R.; Bouhemadou, A.; S., Bin-Omran; Ali H. Reshak, Al-Jaary; Semari, F. (Elsevier Ltd., 2010-10)We have performed accurate ab initio total energy calculations using the full-potential linear augmented plane wave plus local orbitals method with the local density approximation for the exchangecorrelation potential ... -
Structural and optoelectronic properties of NiTiX and CoVX (X = Sb and Sn) half-Heusler compounds: An ab initio study
Ameri, M.; Touia, A.; Khenata, R.; Yarub, Al - Douri; Baltache, H.b (Elsevier GmbH., 2013-04)We have performed ab-initio self-consistent calculations using the full-potential linear muffin-tin orbital (FP-LMTO) method to investigate the structural and the electronic properties of some half-Heusler alloys. The local ... -
Structural, chemical bonding, electronic and magnetic properties of KMF₃ (M = Mn, Fe, Co, Ni) compounds
Hayatullah; Murtaza, G.; Khenata, R.; Muhammad, S.; Ali Hussain, Reshak, Prof. Dr.; Wong, Kin Mun; Bin Omran, S.; Zeyad A., Alahmed (Elsevier, 2014-04)KMF₃ (M = Mn, Fe, Co, Ni) compounds crystallize in the cubic perovskite structure with space group Pm3m (#221) at ambient conditions. Structural, chemical bonding, electronic and magnetic properties of these compounds are ... -
Structural, elastic, electronic, optical and thermal properties of c-SiGe2N4
Bouhemadou, A.; Yarub K.A, Al-Douri; Khenata, R.; Haddadi, K. (Springer Verlag, 2009-09)We have investigated the structural, elastic, electronic, optical and thermal properties of c-SiGe2N4 by using the ultrasoft pseudopotential density functional method within the generalized gradient approximation. The ...