Browsing Journal Articles by Subject "Optical properties"
Now showing items 1-20 of 46
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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
(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 ... -
Annealing effects on opto-electronic properties of Ag₂O films growth using thermal evaporation techniques
(Universiti Malaysia Perlis, 2016)High quality transparent conductive silver oxide (Ag₂O) nanocrystals thin films were prepared successfully using thermal evaporation method using pure Ag metal, followed by Oxidation process under two different oxidation ... -
Calculated optical properties of GaX (X=P, As, Sb) under hydrostatic pressure
(Springer-Verlag, 2011)The hydrostatic pressure dependence of the principal energy gaps and of the optical properties of GaX (X = P, As and Sb) has been calculated using the full potential-linearized augmented plane wave (FP-LAPW) method. The ... -
Density functional theory calculation of the optical properties and topological analysis of the electron density of MBi2B 2O7 (M = Ca,Zn) compounds
(American Institute of Physics, 2013-02)The topology of the electron density for congruent melting oxyborate Bi2ZnOB2O6 and CaBi2B 2O7 is studied in light of the theory of atoms in molecules. All the electron density critical points in the unit cell are ... -
Density of electronic states and dispersion of optical functions of defect chalcopyrite CdGa2X4 (X = S, Se): DFT study
(Elsevier Limited, 2013)A density functional theory (DFT) based on full potential linear augmented plane wave (FPLAPW) was used for calculating the electronic structure, charge density and optical properties of CdGa2X4 (X = S, Se) compounds. Local ... -
Density of states, optical and thermoelectric properties of perovskite vanadium fluorides Na₃VF₆
(Elsevier/NORTH-HOLLAND, 2014)The electronic structure, charge density and Fermi surface of Na₃VF₆ compound have been examined with the support of density functional theory (DFT). Using the full potential linear augmented plane wave method, we employed ... -
DFT calculation of the electronic and optical properties of Ag 2PdO2 from X-ray and neutron crystallographic data
(Elsevier B.V., 2013)Electronic and optical properties of ternary silver palladium oxide (Ag2PdO2) are investigated using density functional theory. Two different possible approximations for the exchange correlation potentials were employed. ... -
Effect of annealing temperature on the optical and electrical properties of Mg doped TiO₂ thin films
(Universiti Malaysia Perlis (UniMAP), 2017)In order to achieve high conductivity and transmittance of transparent conducting oxide (TCO), we attempted to fabricate Mg doped TiO₂ (Mg0.01Ti0.99O2) thin films and characterized them for their structural and optical ... -
Electronic band structure and optical properties of titanium oxyphosphates Li0.50Co0.25TiO(PO4) single crystals: An ab-initio calculations
(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 structure, Fermi surface and optical properties of metallic compound Be₈(B₄₈)B₂
(Elsevier/NORTH-HOLLAND, 2014-02)The band structure, density of states, electronic charge density, Fermi surface and optical properties for B₈(Be₄₈)B₂ compound has been investigated in the support of density functional theory (DFT). The atomic positions ... -
Electronic structure, optical and thermoelectric transport properties of layered polyanionic hydrosulfate LiFeSO₄OH: Electrode for Li-ion batteries
(Elsevier, 2014)Theoretical analysis of electronic structure and optical properties of LiFeSO₄OH, using the full-potential linearized augmented plane waves (FPLAPW), on the basis of density-functional theory (DFT), with in the local density ... -
Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
(Elsevier B.V., 2012-04)The current study investigates the structural, elastic, electronic and optical properties of CeO 2, PrO 2 and TbO 2 using the full potential (linearized) augmented plane wave plus local orbital method within the WuCohen ... -
First principle study of electronic structure, chemical bonding and optical properties of 5-azido-1H-tetrazole
(Electrochemical Science Group (ESG), 2013)First principle calculations were performed to investigate the electronic band structure, density of states, charge density and optical properties of 5-azido-1H-tetrazole. The calculated band structure shows that the ... -
First-principles calculations on structural, electronic and optical oroperties of Ce-, Nd- and Er-doped TiO2
(Universiti Malaysia Perlis (UniMAP), 2020-12)In this work, the first-principles calculations on the structural, electronic and optical properties of lanthanides (Ln)-doped anatase TiO2 using Ln elements from cerium (Ce), neodymium (Nd) and erbium (Er) were performed ... -
First-principles calculations to investigate optical properties of B yAl xIn 1-x-yN alloys for optoelectronic devices
(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
(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 ... -
Full potential study of the elastic, electronic, and optical properties of spinels MgIn2S4 and CdIn2S4 under pressure effect
(Elsevier Inc., 2010-12)The structural, elastic, electronic, and optical properties of cubic spinel MgIn2S4 and CdIn2S4 compounds have been calculated using a full relativistic version of the full-potential linearized-augmented plane wave with ... -
Further optical properties of CdX (X¼ S, Te) compounds under quantum dot diameter effect: Ab initio method
(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 ... -
Improving the optical properties of porphyrin ring with different substitutions: As candidate using in photosensitizer
(Universiti Malaysia Perlis (UniMAP), 2020-07)In this research, different donor and acceptor substitutions were employed in attachment with porphyrin molecule and the optical properties improvement of it was studied. It was shown that the substituted porphyrin formation ... -
The influence of the lattice relaxation on the optical properties of GaNxAs1-x alloys
(Elsevier Ltd., 2013-04)We have investigated the optical properties of the ternary alloys GaNxAs1-x (x=0.25, 0.5 and 0.75) without (we call it as case 1) and with (case 2) the lattice relaxation, using the full potential-linearized augmented plane ...