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Electronic and optical properties of nickel-doped ceria: A computational modelling study

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 effect 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
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Dielectric and optical behaviors for pure potassium sulfate and doped with copper and iron

Dielectric measurements were carried on pure and doping potassium sulfate with copper and iron ions samples at 1wt.% and 3wt.% for both of copper and iron. The dielectric constant (ε') decreases exponentially from 2.8 to 1.5 as frequency increase for both dopant which is attributed to the space charge and structural distortion. The dielectric loss (ε") for Cu dopant decrease gradually with frequency. The same behavior for 1%Fe dopant while its 3%Fe doping started from 0.27 then decrease exponential. Band gaps for all samples almost constant around 6 eV.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study)

The current study deals with host-guest complex formation between cucurbit [7] urils as host and lansoprazole as guesti using PM3 (semi empirical molecules orbital calculations) also DFT calculations. In this complex, the formation of hydrogen bonding may be occurred through portal oxygen atoms(O2) of cucurbit [7] urils and amine groups (NH 2 )of the drug. The energies of HOMO and LUMO orbital’s have been computed for the host guest complex and its components. The result of the stabilization energy explained a complex formation.

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Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
Dielectric properties of Li doped Ni-Zn ferrite

Lithium doped Nickel-Zinc ferrite material with chemical formula Ni0.9−2x Zn0.1LixFe2+xO4, where x is the ratio of lithium ions Li+ (x = 0, 0.01, 0.02, 0.03 and 0.04) prepared by using sol-gel auto combustion technique. X-ray diffraction results showed that the material have pure cubic spinal structure with space group Fd-3m. The experimental values of the lattice constant (aexp) were decreased from 8.39 to 8.35 nm with doped Li ions. It was found that the decreasing of the crystallite size with addition of lithium ions concentration. The radius of tetrahedral (rtet) and octahedral (roct) site were computed from cation distribution. SEM images have been taken to show the morphology of compound. The dielectric parameters [dissipation fa

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Publication Date
Fri Oct 23 2020
Journal Name
Biomed Research International
A Computational Model of the Brain Cortex and Its Synchronization

Obtaining the computational models for the functioning of the brain gives us a chance to understand the brain functionality thoroughly. This would help the development of better treatments for neurological illnesses and disorders. We created a cortical model using Python language using the Brian simulator. The Brian simulator is specialized in simulating the neuronal connections and synaptic interconnections. The dynamic connection model has multiple parameters in order to ensure an accurate simulation (Bowman, 2016). We concentrated on the connection weights and studied their effect on the interactivity and connectivity of the cortical neurons in the same cortical layer and across multiple layers. As synchronization helps us to mea

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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

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
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
A Comparative Study of the Photostabilization of Polyvinyl Chloride with Nano and Micro Nickel Oxide

NiO nanoparticle synthesis by chemical method and characterized by XRD with crystal size 11.72
nm and grain size 13 nm from FESEM image also NiO micro used ,two NiO as an additive to evaluate the
possibility of producing photodegradable polymers, the practical application of solid-phase photocatalytic
degradation of polyvinyl chloride (PVC- NiO composite films) was investigated. PVC has a negative impact
on the environment since its polymer degrades slowly, yet it has a wide range of industrial applications and
the amount used shows no evidence of diminishing use. Thus, a synthesis of modified PVC- NiO micro and
nano has been studied with 0, 50, 100, 150, 200, 250, and 300 (hours) as irradiation time a

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Publication Date
Wed Jan 05 2022
Journal Name
Iraqi Journal Of Science
A Study of some the optical properties for (SnO2) thin films prepared by Sol-Gel method

In this research a bilateral tin oxide (SnO2) thin films was prepared by Sol-
Gel method, flow coating technique which is considered a simple and cheap
technique. The horizontal sample preparation with and without the use of
installed, and also with installed to vertical sample. Results of optical
spectroscopy that the biggest values of the transmittance T was for horizontal
films with an installed, as for the absorbance A was the biggest values of the
vertical sample. For the reflectivity R was value in the horizontal films with
installed, less than a horizontal films without Sticky as well as for films
vertical. The results of the energy gap Eg for that direct allowed and forbidden
transitions and for the ind

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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

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
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
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