Browsing by Subject Ab initio calculations

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Showing results 1 to 11 of 11
Issue DateTitleAuthor(s)
Sep-2012An 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 crystalsAli Hussain, Reshak, Prof. Dr.; Kityk, Iwan V.; Rabah, Khenata, Prof. Dr.; Yarub, Al-Douri, Assoc. Prof. Dr.; Auluck, Sushil, Dr.; maalidph@yahoo.co.uk; iwank74@gmail.com; khenata_rabah@yahoo.fr; yaldouri@yahoo.com; sauluck@iitk.ac.in
Oct-2010Ab-initio calculations of Co-based diluted magnetic semiconductors Cd1-x Cox X (X=S, Se, Te)Saeed, Y.; Nazir, S.; Shaukat, A.; Reshak, Ali H.
15-May-2013DFT calculation of the electronic structure and optical properties of two strontium germanium nitrides: α-Sr2GeN2 and β-Sr2GeN2Zeyad A., Alahmed; Ali Hussain, Reshak, Prof. Dr.; zalahmed@ksu.edu.sa; maalidph@yahoo.co.uk
2013Elastic and thermodynamic properties of ZnSc2S4 and CdSc2S4 compounds under pressure and temperature effectsAbdelmadjid, Bouhemadou; Gökay, Uǧur; Şule, Uǧur; S., Al-Essa; Mohamed Amine, Ghebouli; Rabah, Khenata, Prof. Dr.; Saad, Binomran; Yarub, Al-Douri, Assoc. Prof. Dr.; a_bouhemadou@yahoo.fr; khenata_rabah@yahoo.fr; somran@ksu.edu.sa; yarub@unimap.edu.my
2013Electronic structure, magnetism and robust half-metallicity of new quaternary Heusler alloy FeCrMnSbSingh, Mukhtiyar P.; Saini, Hardev S.; Ali Hussain, Reshak, Prof. Dr.; Kashyap, Manish K.; msphysik09@gmail.com; maalidph@yahoo.co.uk; manishdft@gmail.com
2013Electronic structure, optical and dielectric constant of compounds Indium-based: InAlP2, and InGaP2 in its chalcopyrite, CuPt and CuAu-I structuresSeddiki, N.; Ouahrani, Tarik; Lasri, Boumediene; Benouaz, Tayeb; Ali Hussain, Reshak, Prof. Dr.; Bouhafs, Bachir; tarik_ouahrani@yahoo.fr; lasribo@yahoo.fr; b_tayeb@yahoo.com; maalidph@yahoo.co.uk; Bouhafs_ben@yahoo.fr
11-Aug-2011First principles study of structural, electronic and magnetic properties of Mg1-xMnxTe alloysN. A., Noor; Shaukat Ali, Prof. Dr.; W., Tahir; A., Shaukat; Ali Hussain, Reshak, Prof. Dr.; maalidph@yahoo.co.uk
Apr-2013The influence of the lattice relaxation on the optical properties of GaNxAs1-x alloysAli Hussain, Reshak, Prof. Dr.; Charifi, Z.; Baaziz, H.; maalidph@yahoo.co.uk; charifizoulikha@gmail.com; baaziz_h@yahoo.fr
Jan-2013Structural, elastic, electronic and optical properties of Cu3TMSe4 (TM = V, Nb and Ta) sulvanite compounds via first-principles calculationsK., 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; flitimein@yahoo.fr; Khenata_rabah@yahoo.fr; maalidph@yahoo.co.uk; somran@ksu.edu.sa
Mar-2014Structural, elastic, electronic and optical properties of the newly synthesized monoclinic Zintl phase BaIn₂P₂Guechi, N.; Abdelmadjid, Bouhemadou; S., Bin-Omran; M., Chegaar; Yarub, Al-Douri, Assoc. Prof. Dr.; Rabah, Khenata, Prof. Dr.; A., Bourzami; abdelmadjidbouhemadou@gmail.com
Jan-2014Structural, elastic, electronic, chemical bonding and optical properties of Cu-based oxides ACuO (A = Li, Na, K and Rb): An ab initio studyBouhemadou, A.; Boudrifa, O.; Guechi, N.; Khenata, N.; Yarub, Al-Douri; Uğur, Ş; Ghebouli, B.; Bin-Omran, S.; a_bouhemadou@yahoo.fr