Browsing Journal Articles by Author "sauluck@iitk.ac.in"
Now showing items 1-16 of 16
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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 ... -
Absorption and photoconductivity spectra of Ag 2GeS 3 crystal: Experiment and theory
Ali Hussain, Reshak, Prof. Dr.; Auluck, Sushil, Dr.; Piasecki, Michał M.; Myronchuk, G. L.; Parasyuk, O.; Kityk, Iwan V; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. (Elsevier B.V., 2012-07)Spectral features of polycrystalline Ag 2GeS 3 samples synthesized from high-purity elements (at least 99.99 wt.% purity) in quartz ampoules evacuated to 0.1 Pa were explored. The band energy gap of Ag 2GeS 3 crystals ... -
Acentric nonlinear optical 2,4-dihydroxyl hydrazone isomorphic crystals with large linear, nonlinear optical susceptibilities and hyperpolarizability
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil, Dr. (American Chemical Society, 2012-04)A systematic ab initio study of the linear, nonlinear optical susceptibilities, and hyperpolarizability of noncentrosymmetric-monoclinic 2,4-dihydroxyl hydrazone isomorphic crystals (DHNPH) within density functional theory ... -
Amino acid 2-aminopropanoic CH 3CH(NH 2)COOH crystals: Materials for photo- and acoustoinduced optoelectronic applications
Ali Hussain, Reshak, Prof. Dr.; Lakshminarayana, Gandham; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Kityk, Iwan V.; Auluck, Sushil, Dr.; Berdowski, Janusz M.; Tylczynski, Zbigniew (Springer Science+Business Media, LLC, 2012-10)Photo-induced treatment of L-alanine single crystals grown by slow evaporation method at an ambient temperature was performed using a 25 ps Nd:YAG pulsed laser in the presence of an external acoustic filed. The changes of ... -
Bismuth in gallium arsenide: Structural and electronic properties of GaAs 1-xBi x alloys
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil, Dr. (Elsevier Inc., 2012-02)The structural and electronic properties of cubic GaAs 1-xBi x alloys with bismuth concentration 0.0, 0.25, 0.50, 0.75 and 1.0 are studied using the 'special quasi-random structures' (SQS) approach of Zunger along with the ... -
Crystallochemical affinity and optical functions of ZrGa2 and ZrGa3 compounds
Ali Hussain, Reshak, Prof. Dr.; Kityk, Iwan V.; Ebothe, Jean; Fedorchuk, Anatolii O.; Fedyna, M.F.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil, Dr. (Elsevier B.V., 2012-01)The influence of crystallochemical affinity for crystals ZrGa2 and ZrGa3 on the optical properties was studied. We have calculated dispersion of optical constants ε2average(ω). We have established that application of ... -
Density functional study of electronic, charge density, and chemical bonding properties of 9-methyl-3-Thiophen-2-YI-Thieno [3,2-e] [1, 2, 4] Thriazolo [4,3-c] pyrimidine-8-Carboxylic acid ethyl ester crystals
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Zeyad A., Alahmed; Auluck, Sushil, Dr.; Jan Chysky, Prof. Dr. (Elsevier B. V., 2014-06)A comprehensive theoretical density functional investigation of the electronic crystal structure, chemical bonding, and the electron charge densities of 9-Methyl-3-Thiophen-2-YI-Thieno [3, 2-e] [1, 2, 4] Thriazolo [4,3-c] ... -
Dispersion of the linear and nonlinear optical susceptibilities of disilver germanium sulfide from DFT calculations
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil, Dr. (Springer Science+Business Media New York., 2013-03)The dispersion of the linear and nonlinear optical susceptibilities is calculated for disilver germanium sulfide (Ag2GeS3) using the all-electron full potential linearized augmented plane wave (FP-LAPW) method. Calculations ... -
Electronic structure and magneto-optic Kerr effect in ferromagnetic titanium oxyphosphates Li 0.50Co 0.25TiO(PO4): An ab-initio study
Ali Hussain, Reshak, Prof. Dr.; Auluck, Sushil, Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. (Elsevier Ltd., 2012-06)The X-ray diffraction for Li 0.50Co 0.25TiO(PO 4), was used as a starting point to perform structural optimization by minimizing the forces acting on the atoms. We have performed a comprehensive theoretical study of ... -
Electronic structure, charge density, and chemical bonding properties of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystal
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Kityk, Iwan V; Sushil, Auluck, Prof (Springer US, 2013)A comprehensive theoretical density functional theory (DFT) study of the electronic crystal structure, bonding properties, electron charge density of C11H8N2O o-methoxydicyanovinylbenzene (DIVA) single crystals were ... -
Electronic structure, density of electronic states, and the chemical bonding properties of 2,4-dihydroxyl hydrazone crystals (C13H 11N3O4)
Ali Hussain, Reshak, Prof. Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Sushil, Auluck, Prof (Springer Science+Business Media New York., 2013-05)Electronic crystal structure, bonding properties, and the electron charge densities of 2,4-dihydroxybenzaldehyde-4-nitrophenylhydrazone (2,4-DHNPH,C 13H11N3O4) crystal are theoretically investigated. Calculations are ... -
Linear and nonlinear optical susceptibilities and hyperpolarizability of borate LiNaB 4O 7 single crystals: Theory and experiment
Ali Hussain, Reshak, Prof. Dr.; Xuean, Chen; Auluck, Sushil, Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. (American Institute of Physics., 2012-09)LiNaB 4O 7 was synthesized by employing high-temperature reaction methods. The purity of the sample was checked by x-ray powder diffraction. The optical properties were measured by analyzing the diffuse reflectance data ... -
Linear optical susceptibilities of the oxoborate (Pb 3O) 2(BO 3) 2WO 4: Theory and experiment
Ali Hussain, Reshak, Prof. Dr.; Xuean, Chen; Auluck, Sushil, Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. (Springer Science+Business Media, 2012-08)The optical susceptibilities have been investigated experimentally and theoretically for a newly synthesized oxoborate, (Pb 3O) 2(BO 3) 2WO 4. The crystal structure is composed of one-dimensional 1 ∞ [Pb 3O] 4+ chains ... -
Single-crystal oxoborate (Pb 3O) 2(BO 3) 2WO 4: Growth and characterization
Ali Hussain, Reshak, Prof. Dr.; Xuean, Chen; Auluck, Sushil, Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. (Elsevier Ltd, 2012-09)An oxoborate, (Pb 3O) 2(BO 3) 2WO 4, has been prepared by solid-state reaction methods below 620°C. Single-crystal XRD analysis shows that it crystallizes in the orthorhombic group Cmcm with a = 18.480(4) , b = 6.3567(13) ... -
Structural, electronic properties and charge density distribution of the LiNaB 4O 7: Theory and experiment
Ali Hussain, Reshak, Prof. Dr.; Xuean, Chen; Auluck, Sushil, Dr.; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr. (Elsevier B.V., 2012-11)The title compound was synthesized by employing high-temperature solution reaction methods at 840 °C. Single-crystal XRD analysis showed that it crystallizes in the orthorhombic noncentrosymmetric space group Fdd2, with ... -
X-ray photoelectron spectrum, X-ray diffraction data, and electronic structure of chalcogenide quaternary sulfide Ag2In 2GeS6: Experiment and theory
Ali Hussain, Reshak, Prof. Dr.; Kityk, Iwan V.; Parasyuk, Oleg V.; Fedorchuk, Anatolii O.; Zeyad A., Alahmed; Nasser Saleh, Alzayed; Kamarudin, Hussin, Brig. Jen. Dato' Prof. Dr.; Auluck, Sushil, Dr. (Springer Science+Business Media, LLC, 2013-02)We report measurements of the X-ray diffraction and X-ray photoelectron spectrum on single crystals of Ag2In2GeS6. We also present first principles calculations of the band structure and density of states using the ...