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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
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Study the effect of gamma Irradiation on the Superconducting Properties of HgBaSrCa<sub>2</sub>Cu<sub>3</sub>O<sub>8+δ</sub>
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Publication Date
Wed Dec 27 2023
Journal Name
Optical And Quantum Electronics
Synthesis and study of photoelectrochromic and photocatalytic behavior of double-layer N-doped TiO2/Co3O4 configuration via DC reactive magnetron sputtering
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This work introduces the synthesis and the characterization of N-doped TiO2 and Co3O4 thin films prepared via DC reactive magnetron sputtering technique. N-doped TiO2 thin films was deposited on indium-tin oxide (ITO) conducting substrate at different nitrogen ratios, then the Co3O4 thin film was deposited onto the N-doped TiO2 layer to synthesize a double-layer TiO2-N/Co3O4 Photoelectrochromic device. Several techniques were used to characterize the produces which are x-ray diffraction (XRD), field emission-scanning electron microscopy (FE-SEM), Fourier-transform infrared (FTIR) spectroscopy and UV–Vis spectroscopy. The Photoelectrochromic device was characterized by UV–Vis spectroscopy and the results show that the double-layer N-dope

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Publication Date
Thu Apr 24 2025
Journal Name
Pertanika Journal Of Science And Technology
Enhancing Leachate Treatment with Electrocoagulation: A Computational Approach Using Response Surface Methodology
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Malaysia's growing population and industrialisation have increased solid waste accumulation in landfills, leading to a rise in leachate production. Leachate, a highly contaminated liquid from landfills, poses environmental risks and affects water quality. Conventional leachate treatments are costly and time-consuming due to the need for additional chemicals. Therefore, the Electrocoagulation process could be used as an alternative method. Electrocoagulation is an electrochemical method of treating water by eliminating impurities by applying an electric current. In the present study, the optimisation of contaminant removal was investigated using Response Surface Methodology. Three parameters were considered for optimisation: the curr

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Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
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This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

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Publication Date
Mon Aug 01 2022
Journal Name
Optik
Assessing the optoelectronic performance of d-orbital doped cubic HfO2: The case of W, Nb, and Mo
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This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electroni

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Publication Date
Sat Mar 31 2007
Journal Name
Um-salama Science Journal
Synthesis and Characterization of the Heavy Metals; Au(III), Pd(II), Pt(IV) and Rh(III) Complexes of S-Propynyl 2-Thiobenzimidazole
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Complexes of Au (III), Pd (II), Pt (IV ) and Rh(III) with S–propynyle-2- thiobenzimidazole (BENZA) have been prepared and characterized by IR and UV- Visible spectral methods in addition to magnetic and conductivity measurements and micro–elemental analysis (CHN).The probable structures of the new complexes have been suggested.

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Study The Effect of Annealing on Structural and Optical Properties of Indium Selenide (InSe) Thin Films Prepared by Vacuum Thermal Evaporation Technique
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Abstract<p>In this work, InSe thin films were deposited on glass substrates by thermal evaporation technique with a deposit rate of (2.5∓0.2) nm/sec. The thickness of the films was around (300∓10) nm, and the thin films were annealed at (100, 200 and 300)°C. The structural, morphology, and optical properties of Indium selenide thin films were studied using X-ray diffraction, Scanning Electron Microscope and UV–Visible spectrometry respectively. X-ray diffraction analyses showed that the as deposited thin films have amorphous structures. At annealing temperature of 100°C and 200°C, the films show enhanced crystalline nature, but at 300°C the film shows a polycrystalline structure with Rhombohedral phas</p> ... Show More
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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
The Study of properties structure and some optical properties forcopper Oxid (CuO) Thin film prepared by thermal evaporation in Vacume
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in this paper copper oxide (cuO thin films were prepared by the method of vacum thermal evaporation a pressure.

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Publication Date
Mon Jan 01 2024
Journal Name
Kuwait Journal Of Science
The effect of magnetic field variations on the spectral properties of tornado plasma
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At atmospheric pressure and at a frequency of 9.1 kHz, a constructed magnetically stabilized tornado gliding arc discharge (MSGAD) system was utilized in this study to generate a non-thermal plasma with an alternating voltage source from 2,4,6,8 to 10 kV. Argon gas was used to generate the arc plasma with an adjustable flow rate using a flow meter regulator to stabilize the gas flow rate to 2 L/min. A gliding plasma discharge is achieved by a magnetic field for the purpose of a planned investigation. The influence of the magnetically stabilized tornado gliding arc discharge parameters such as magnetic field and applied voltage on microscopic tornado plasma parameters was studied. The electron temperature1was measured using a Boltzmann plot

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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Studying the effective of conductor polymer substrate on the electrical properties of semiconductors
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This research includes depositionof thin film of semiconductor, CdSe by vaccum evaporation on conductor polymers substrate to the poly aniline where, the polymer deposition on the glass substrats by polymerization oxidation tests polymeric films and studied the structural and optical properties through it,s IR and UV-Vis , XRD addition to thin film CdSe, on of the glass substrate and on the substrate of polymer poly-aniline and when XRD tests was observed to improve the properties of synthetic tests as well as the semiconductor Hall effect proved to improve the electrical properties significantly

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