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Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite
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This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as absorption, reflectivity, the real and imaginary components of the dielectric function, Loss function, reflective index, extinction coefficient were calculated. Thus, the current findings reveal that Pd–BaTiO3 is a promising composition to be synthesised experimentally for various optoelectronic applications. The predicted negative formation energies values of the inspected structures are indicating to exothermic formation process of such materials and more interestingly indicating also to the stability and possibility of synthesizing such materials experimentally.

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Publication Date
Tue Jun 10 2025
Journal Name
Journal Of The College Of Basic Education
Effect of amino acids (Bcaa) on some physical abilities of advanced futsal players
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Publication Date
Mon Jun 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Analytical Modeling of Stresses in the Wall 0f the Human Heart
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The mechanical function of the heart is governed by the contractile properties of the cells, the mechanical stiffness of the muscle and connective tissue, and pressure and volume loading conditions on the organ. Although ventricular pressures and volumes are available for assessing the global pumping performance of the heart, the distribution of stress and strain that characterize regional ventricular function and change in cell biology must be known. The mechanics of the equatorial region of the left, ventricle was modeled by a thick-walled cylinder. The tangential (circumferential) stress, radial stress and longitudinal stress in the wall of the heart have been calculated. There are also significant torsional shear in the wall during b

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Publication Date
Mon Jan 01 2024
Journal Name
2nd International Conference For Engineering Sciences And Information Technology (esit 2022): Esit2022 Conference Proceedings
Synthesis of Sn1-xMnxO2Nanoparticles and study of the structural and optical properties
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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Study of the structural and optical properties of CuAlxIn1-xTe2 thin film
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Study of the electrical properties of Ion Beam Sputtered thin AlNiCo films
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The electrical properties of the AlNiCo thin films with thickness (1000oA) deposited on glass substrates using Ion – Beam sputtering (IBS) technique under vacuum <10-6 torr have been studied . Also it studied the effect of annealing temperature from this films , It is found that the effective energy decrease with increase of temperature and the conductivity decrease with increase temperature 323oK but after this degree the conductivity increasing .

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Effect of Metakaolin on the geotechnical properties of Expansive Soil
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Expansive soil spreads in Iraq and some countries of the world. But there are many problems can be occurred to the structures that built on, so we must study the characteristics of these soils due to the  problems that may be caused to these structures which built on these kinds of soil and then study the methods of treatment. The present study focuses on improving  the geotechnical properties of expansive soils by treating it Metakaolin(M). Metakaolin (M) has never been used before as an improvement material  for stabilizing the expansive soil . Metakaolin  is a pozzolanic material. It’s obtained by calcination of kaolinite clay at temperatures from 700°C to 800°C. Kaolin chemical composition is

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Publication Date
Sat Jan 01 2022
Journal Name
Encyclopedia Of Smart Materials
Modeling Behavior of Magnetorheological Fluids
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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
A Computational Fluid Dynamics Investigation of using Large-Scale Geometric Roughness Elements in Open Channels
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The hydraulic behavior of the flow can be changed by using large-scale geometric roughness elements in open channels. This change can help in controlling erosions and sedimentations along the mainstream of the channel. Roughness elements can be large stone or concrete blocks placed at the channel's bed to impose more resistance in the bed. The geometry of the roughness elements, numbers used, and configuration are parameters that can affect the flow's hydraulic characteristics. In this paper, velocity distribution along the flume was theoretically investigated using a series of tests of T-shape roughness elements, fixed height, arranged in three different configurations, differ in the number of lines of roughness element

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
New Pd and Pt Complexes of Guanine –Azo Dye: Structural, Spectroscopic, Dyeing Performance and Antibacterial Activity Studies
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Four new complexes of Pd(II), Pt(II) and Pt(IV) with DMSO solution of the ligand 8-[(4-nitrophenyl)azo]guanine (L) have been synthesized. Reaction of the ligand with Pd(II) at different pH gave two new complexes, at pH=8, a complex of the formula [Pd(L)2]Cl2.DMSO (1) was formed, while at pH=4.5,the complex[Pd(L)3]Cl2.DMSO (2) was obtained. Meanwhile, the reaction of the ligand with Pt(II) and Pt(IV) revealed new complexes with the formulas[Pt(L)2]Cl2.DMSO (3)and [Pt(L)3]Cl4.DMSO (4) at pH 7.5 and 6 respectively.
All the preparations were performed after fixing the optimum pH and concentration. The effect of time on the stability of these complexes was checked. The stoichiometry of the complexes was determined by the mole ratio and Job

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Publication Date
Tue May 12 2009
Journal Name
World Environmental And Water Resources Congress 2009
Modeling the Evolution of Incised Streams in Hammar Mesopotomian Marsh with Emphasis on the Contribution of Tidal Flow in the Filling Requirements
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