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Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally, Mulliken's charge transfer of the Ce1􀀀xNixO2 system exhibits an ionic bond between Ce or Ni and O, and covalent bonds between Ce and Ni atoms. The analysis of absorption spectra demonstrates that Ni-doped CeO2 is a material with potential use in photocatalytic, photovoltaic, and solar panels.

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Publication Date
Wed Oct 28 2020
Journal Name
Iraqi Journal Of Science
The Effects of Initial Laser Intensity on the Nonlinear Optical Properties of The Laser Dye DQOCI Doped Films Using Z-Scan Technique
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This study is dedicated to investigate the effects of initial laser intensity on the nonlinear optical properties of the laser dye DQOCI dissolved in methanol with a concentration of 10 -5 M and doped with PMMA film. The properties were studied by using open and closed aperture Z-scan technique, with different levels of initial intensity (I0), excited by continuous diode solid-state laser at a wavelength of 532 nm. Three lenses of different focal lengths were employed to change the radius of the Gaussian laser beam and then change the initial intensity. For I0= 6.83 and 27.304 kWatt/cm2, the Z-scan curves show a saturation of absorption (SA) known as the negative type of nonlinearity, in which

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Publication Date
Wed Apr 12 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
the Optical Properties of Electrostatic Design and Study Mirror By using Bimurzaev Technique
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In this research a computational simulation  has been carried out on the design and properties of the electrostatic mirror and a mathematical expression has been suggested  to represent the axial potential of an electrostatic mirror. The electron beam path using the Bimurzaev  technique had been investigated as mirror trajectory with the aid of Runge – Kutta  method. The spherical and chromatic aberration coefficients of mirror has computed and normalized in terms of the focal length. The choice of the mirror depends on the operational requirements. The Electrode shape of mirror two electrodes has been determined by using package SIMION computer program. Computations have shown that the suggested potentials giv

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Synthesis and study the optical properties of Ge20 Bix Se80-x thin films
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Publication Date
Thu Sep 01 2022
Journal Name
Brazilian Journal Of Chemical Engineering
A computational study on the potential application of Ca12O12 cluster for sensing of fungicide molecule
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Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Magnetism And Magnetic Materials
Structural analysis, magnetic and electrical properties of samarium substituted lithium–nickel mixed ferrites
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Publication Date
Sun Apr 30 2023
Journal Name
Iraqi Journal Of Science
A Comparison Study the Effect of Doping by Ga2O3 and CeO2 On the Structural and Optical Properties of SnO2 Thin Films
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     This research deals with the effect of gallium oxide and cerium oxide as dopants on the structural and optical characteristics of tin oxide. Gallium and cerium oxide doped tin oxide was prepared with different doping concentrations (0, 0.03, 0.05 and 0.07) wt. pure and doped tin oxide thin films were prepared by the pulsed laser deposition technique. X-ray diffraction and UV-Visible spectrophotometer were employed to investigate both oxides doping effects. Results showed that all prepared samples have poly-crystalline structure with a preferred plane of crystal growth along (110), where the crystal size grew from 40.3 nm to 64.5 nm and to 43.5 nm for Ga2O3 and CeO2 doped tin oxide thin films, res

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.
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The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and

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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
The optical properties of a- (GeS2)100-xGax thin films
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Thin films whose compositions can be expressed by (GeS2)100-xGax (x=0, 6,12,18) formula were obtained by thermal evaporation technique  of bulk material at a base pressure of ~10-5 torr. Optical transmission spectra of the films were taken in the range of 300-1100 nm then the optical band gap, tail width of localized states,  refractive index, extinction coefficient were calculated. The optical constants were found to increase at low concentration of Ga (0 to12%) while they decreases with further addition of Ga. The optical band gap was found to change in opposite manner to that of optical constants. The variation in the optical parameters are explained in terms of average bond energy

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of polymer [PMMA] thin films doped with dye lasing compounds, Rhodamine 6G and Acriflavine in chloroform solvent by using dip coating method
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The fluorescence emission of Rhodamine 6G (R6G) and Acriflavine dyes in PMMA polymer have been studied by changing the irradiation and exposure time of laser light to know the effect of this parameter. It was found that the fluorescence intensity decreases in the polymer samples doped dyes as the exposure time increases and then reaches stabilization at long times, this behavior called photobleaching, which have been shown in liquid phase less than solid phase. Using 2nd harmonic with wavelength 530 nm laser, the photobleaching effect in the two dye-doped polymers different solvent but same was studied. It was observed that photobleaching of by different solution and by using dip spin coating the photobleaching seem in liquid phase more

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic propertie

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