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Theoretical Investigations of Electronic and Optical Properties of Vanadium Doped Wurtzite Zinc Oxide from First Principle Calculation Method
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In this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the bandgap energy decreases from 3.331 to 2.043 eV as seen by the band diagram. PDOS diagram was utilized to get the insight of the electronic structure of the atoms and the amount to which all energy bands contribute to a particular orbit of the atoms. As the V content grew, so did the PDOS for all of the states. The manipulation of bandgaps was carried out in a way that narrowing the bandgaps occurs, resulting in a redshift of the absorption spectrum in the IR region. At lower photon energies, the imaginary and real parts dielectric functions have increased. The effectiveness of V atoms on transmissivity especially in the low energy region of the V-doped ZnO perovskite has been verified compared to the other theoretical results.

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
A Theoretical Study of the Docking of Medicines with some Proteins
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A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
Suicide (theoretical study)
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Statistics indicate criminal in most countries of the world that the suicide rate continues to increase, as it prevalence manufacturing and complexity of life and the intensification of conflicts and escalating problems of rising suicide rates. And suicide is death intentional, that is, the intentional act that leads to ending the life of the individual and self-on purpose. The current research aims to identify the suicide in terms of its causes and its factors and come up with recommendations for the prevention of suicide. Because suicide is a life-threatening problem has tried several theories of interpretation and stand on its grounds. Considering the theories of psychoanalysis (Freud) that suicide is the result of the individ

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Publication Date
Fri Nov 24 2023
Journal Name
Iraqi Journal Of Science
Theoretical Study of Electronic Properties and Vibration Frequencies for Tri-Rings Layer (6, 0) Linear (Zigzag) SWCNT
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DFT (3-21G, 6-31G and 6-311G/ B3LYP) and Semi-empirical PM3 methods were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) of the Tri-rings layer (6,0) Zigzag single wall carbon nanotube (SWCNT) at their equilibrium geometries which was found to have D6h symmetry point group with C-C bond alternation in all tube rings.as well as mono ring layer. Assignments of the modes of vibration were done depending on the pictures of their modes applying by Gaussian 03 program. The whole relations for the vibration modes were also done including (CH stretching, CC stretching, deformation in plane of the molecule (δCH, δring and δCCC), deformation out of plane of the molecule (CH and

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Publication Date
Mon Feb 13 2023
Journal Name
Journal Of Educational And Psychological Researches
Patterns of Feedback Used in the E-Learning System from the Teachers of the First Cycle in the Governorate of Muscat at the Sultanate of Oman
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Abstract

This study aims to identify the degree to which the first cycle teachers use different feedback patterns in the e-learning system in addition to the differences in the degree of use according to specialization, teaching experience, and in-service training in the field of classroom assessment, as well as the interaction between them. The study sample consisted of (350) female teachers of the first cycle in government schools in Muscat Governorate for the academic year 2020/2021. The study used a questionnaire that contained four different patterns of feedback, which are reinforcement, informative, corrective, and interpretive feedback. The psychometric properties of the que

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Publication Date
Wed Jan 20 2021
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study the Effect of Annealing on the Structural Properties of Zinc Oxide Films by Electrolysis Technique
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     Zinc oxide films (ZnO) are prepared by an electrolysis technique and without vacuum and then annealed atvarious temperatures (300,400,500)OC for an hour. The structural analysis performed by X-Ray diffraction (XRD) shows,dominant orientation of this films is plane (101), has a hexagonal structure and  polycrystalline pattern and it was is found that the crystal size increases(24,29) nm at annealing temperatures (300, 400)° C, but the crystal size decreases to (20 nm) at annealing temperature (500 ° C). As the results of a surface nature study of these films showed by examining the atomic force microscope (AFM), the grain  size increases from (60.79 to 88.11) nm, and the surface roughnes

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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
EXPERIMENTAL AND THEORETICAL INVESTIGATIONS FOR BEHAVIOR OF PRECAST CONCRETE GIRDERS WITH CONNECTIONS
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This research presents experimental and theoretical investigation of 15 reinforced concrete spliced and nonspliced girder models. Splices of hooked dowels and cast in place joints, with or without strengthening steel plates were used. Post-tensioning had been used to enhance the splice strength for some spliced girders. The ANSYS computer program was used for analyzing the spliced and non-spliced girders. A nonlinear three dimensional element was used to represent all test girders. The experimental results have shown that for a single span girder using steel plate connectors in the splice zone has given a sufficient continuity to resist flexural stresses in this region. The experimental results have shown that the deflection of hooked do

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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
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
Isolation and Classification of Green Alga Stigeoclonium attenuatum and Evaluation of its Ability to Prepare Zinc Oxide Nanoflakes for Methylene Blue Photodegradation by Sunlight
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           Algae have been used in different applications in various fields such as the pharmaceutical industry, environmental treatments, and biotechnology. Studies show that the preparation of nanoparticles by a green synthesis method is a promising solution to many medical and environmental issues. In the current study, the green alga Stigeoclonium attenuatum (Hazen) F.S. Collins 1909 was isolated and identified from the Al-Hillah River (Governorate of Babylon) in the middle of Iraq. The green synthesis by the aqueous extract of algae was used to prepare the nanoflakes of ZnO. Nanoflakes of ZnO are characterized by X-Ray diffraction (XRD) and scanning electron microscope (SEM) with flakes shape and dimensions ranging be

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Publication Date
Thu Oct 20 2022
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Investigations of High Power Yb3+: YAG Thin-Disk Laser
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     The present study includes a theoretical treatment to derive the general equations of pumping threshold power ( ), laser output power (Pout), and laser device efficiency (ƞ) of the element-doped thin-disk laser (Yb3+) with a quasi-three-level pumping scheme in the continuous wave mode at a temperature of (299K°). In this study, the host crystals (YAG) were selected as typical examples of this laser design in a Gaussian transverse mode. The numerical solution of these equations was made using Matlab software by selecting the basic parameters from the recently published scientific articles for the laser design of these crystal hosts. According to this simulation, this article studied the effect o

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Publication Date
Tue Mar 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Profiles and Geotechnical Properties for some Basra Soils
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 Abstract

Basra province is known for its logistic location for trading activity and oil industry. By geological point of view, Basra areas are believed to consist mainly of alternation of (clay, silty clay, clayey silt, silt and sand) type of soil. Any development of industry in this area should be affected by the occurrence of the clay soil. That is why the investigation to the soil is more than necessary. In this case, a vast testing program was carried out by the author to evaluate the various formations constituting the of some Basra soils. An attempt to characterize and discuss the nature, minerals, engineering behavior and field properties of soil samples extracted from more than one thousand and one

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