Browsing by Author "Rabah, Khenata, Prof. Dr."
Now showing items 1-15 of 15
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An ab initio density functional study of the optical functions of 9-Methyl-3-Thiophen-2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystals
Ali Hussain, Reshak, Prof. Dr.; Kityk, Iwan V.; Rabah, Khenata, Prof. Dr.; Yarub, Al-Douri, Assoc. Prof. Dr.; Auluck, Sushil, Dr. (Elsevier B.V., 2012-09)An ab initio investigation of the optical constants of 9-Methyl-3-Thiophen- 2-YI-Thieno [3,2e] [1,2,4] Thriazolo [4,3c] Pyrimidine-8-Carboxylic Acid Ethyl Ester crystal is performed within a framework of local density ... -
Characterizations on the effect of processing of polymers blend with petroleum coke (part I)
Sharifah Shahnaz, Syed Abu Bakar, Dr; Rabah, Khenata, Prof. Dr.; Veena, Sahajwalla; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Nik Noriman, Zulkepli, Dr.; Sam, Sung Ting, Dr. (Trans Tech Publications, 2013)Global demand for plastics has grown significantly over the past decades, and will continue to expand with rising income levels in emerging economies; a number of approaches have been used to recycle polymer waste. While ... -
Differential equations to calculate the ionicity factor of hexagonal structure semiconductors
Ghassan E., Arif; Yarub, Al-Douri, Assoc. Prof. Dr.; Farah Aini, Abdullah, Dr.; Rabah, Khenata, Prof. Dr. (Elsevier Ltd., 2013)New mathematical models based on analytical expression and differential equations are established. The work aims to model ionicity factor based on energy gap of hexagonal structure semiconductors using density functional ... -
Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effects
Abdelmadjid, Bouhemadou; Gökay, Uǧur; Şule, Uǧur; S., Al-Essa; Mohamed Amine, Ghebouli; Rabah, Khenata, Prof. Dr.; Saad, Binomran; Yarub, Al-Douri, Assoc. Prof. Dr. (Elsevier B.V., 2013)Results of ab initio calculations of the lattice parameter, elastic constants and some thermodynamic parameters in a wide range of pressures and temperatures are reported for the ZnSc2S4 and CdSc 2S4 cubic spinels. The ... -
External temperature and pressure effects on thermodynamic properties and mechanical stability of yttrium chalcogenides YX(X=S, Se and Te)
Seddik, T.; Rabah, Khenata, Prof. Dr.; Abdelmadjid, Bouhemadou; Guechi, N.; Sayede, Adlane D.; Varshney, Dinesh; Yarub, Al-Douri, Assoc. Prof. Dr.; Ali Hussain, Reshak, Prof. Dr.; Bin-Omran, S. (Elsevier B.V., 2013)The full potential linearized augmented plane wave method within the framework of density functional theory is employed to investigate the structural, thermodynamic and elastic properties of the yttrium chalcogenides (YX: ... -
First and second harmonic generation of the XAl 2Se 4 (X=Zn,Cd,Hg) defect chalcopyrite compounds
Ouahrani, Tarik; Rabah, Khenata, Prof. Dr.; Lasri, Boumediene; Ali Hussain, Reshak, Prof. Dr.; Bouhemadou, Abdelmadjid (Elsevier B.V., 2012-09)The chemical bonding of the ZnAl 2Se 4, CdAl 2Se 4 and HgAl 2Se 4 defect chalcopyrites has been studied in the framework of the quantum theory of atoms in molecules (AIM). The GW quasi-particle approximation is used to ... -
First-principles study of structural stabilities, elastic and electronic properties of transition metal monocarbides (TMCs) and mononitrides (TMNs)
Rached, Habib; Rached, Djamel; Benalia, S.; Ali Hussain, Reshak, Prof. Dr.; Rabah, M. Zouaoui; Rabah, Khenata, Prof. Dr.; Bin-Omran, S. (Elsevier Ltd., 2013-12)The structural stabilities, elastic and electronic properties of 5d transition metal mononitrides (TMNs) XN with (X = Ir, Os, Re, W and Ta) and 5d transition metal monocarbides (TMCs) XC with (X = Ir, Os, Re and Ta) were ... -
FP-LMTO method to calculate the structural, thermodynamic and optoelectronic properties of SixGe1-xC alloys
Mohammed Ameri; N., Bouzouira; Rabah, Khenata, Prof. Dr.; Yarub, Al-Douri, Assoc. Prof. Dr.; Bachir, Bouhafs; Saad, Binomran (Taylor & Francis, 2013-11)The structural and electronic properties of the ternary Si xGe1-xC alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within both local density ... -
Insulator to metal transition and optical response of CsCl under pressure
Naeemullah; Murtaza, Ghulam; Rabah, Khenata, Prof. Dr.; Ali Hussain, Reshak, Prof. Dr.; Naeem, S.; Madiha N., Khalid (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 ... -
Structural investigation of Si0.5Ge0.5 alloy for optoelectronic applications: Ab initio study
Yarub, Al-Douri, Assoc. Prof. Dr.; Rabah, Khenata, Prof. Dr. (Elsevier GmbH, 2013-11)The structural, electronic and optical properties of the binary silicon-germanium alloy have been investigated using the projector augmented-wave (PAW) calculations with a powerful VASP package (Vienna ab initio simulation ... -
Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculations
K., Bougherara; F., Litimein; Rabah, Khenata, Prof. Dr.; Ercan, Uçgun; Hamza Yaşar, Ocak; Şule, Uǧur; Gökay, Uǧur; Ali Hussain, Reshak, Prof. Dr.; Fethi, Soyalp; Saad, Binomran (American Scientific Publishers, 2013-01)The structural and optoelectronic properties of the cubic Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds have been calculated using a full-potential augmented plane wave plus local orbitals (FP-APW+lo) method within the ... -
Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂
Guechi, N.; Abdelmadjid, Bouhemadou; S., Bin-Omran; M., Chegaar; Yarub, Al-Douri, Assoc. Prof. Dr.; Rabah, Khenata, Prof. Dr.; A., Bourzami (Elsevier, 2014-03)The present study explores the structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂ using a pseudopotential plane-wave method in the framework of density functional ... -
Structural, elastic, electronic and thermodynamic properties of the filled skutterudite CeOs4Sb12 determined by density functional theory
Mohammed Ameri; Keltouma, Boudia; Rabah, Khenata, Prof. Dr.; Bachir, Bouhafs; Abdelmajid, Rais; Saad, Binomran; B., Abidri; Yarub, Al-Douri, Assoc. Prof. Dr. (Elsevier Ltd., 2013)Structural, elastic, electronic and thermodynamic properties of the ternary cubic filled skutterudite CeOs4Sb12 compound were calculated using the full-potential linear muffin-tin orbital implementation of density functional ... -
Structural, electronic, and optical properties of orthorhombic and triclinic BiNbO4 determined via DFT calculations
Litimein, F; Rabah, Khenata, Prof. Dr.; Gupta, Sanjeev Kumar, Prof.; Murtaza, Ghulam, Assoc. Prof.; Ali Hussain, Reshak, Prof. Dr.; Abdelmadjid, Bouhemadou; Saad, Binomran; Masood, Yousaf; Jha, Prafulla Kumar (Springer Science+Business Media New York., 2014-11)We performed ab initio calculations using the FPLAW method with the local density approximation (LDA) implemented in the WIEN2 k code for the orthorhombic (α) and triclinic (β) phases of BiNbO4. The modified Becke-Johnson ... -
Theoretical investigation of the elastic, thermodynamic, electronic and magnetic properties of PrNi 2Si 2 and PrNi 2Ge 2
Righi, H.; Rached, Djamel; Benalia, S.; Rabah, Khenata, Prof. Dr.; S, Omran; Ali Hussain, Reshak, Prof. Dr. (Elsevier B.V., 2012-03)The structural, elastic, thermodynamic, electronic and magnetic properties of ferromagnetic tetragonal PrNi 2Si 2 and PrNi 2Ge 2 compounds have been calculated using the full-potential linear muffin-tin orbital (FP-LMTO) ...