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THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Fri Dec 01 2023
Journal Name
Iraqi Journal Of Physics
Structural and Magnetic Properties of MnxZn1-xFe2O4 Prepared via Sol-Gel Method
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      Manganese-zinc ferrite MnxZn1-xFe2O4 (MnZnF) powder was prepared using the sol-gel method. The morphological, structural, and magnetic properties of MnZnF powder were studied using X-ray diffraction (XRD), atomic force microscopy (AFM), energy dispersive X-ray (EDX), field emission-scanning electron microscopes (FE-SEM), and vibrating sample magnetometers (VSM). The XRD results showed that the MnxZn1-xFe2O4 that was formed had a trigonal crystalline structure. AFM results showed that the average diameter of Manganese-Zinc Ferrite is 55.35 nm, indicating that the sample has a nanostructure dimension. The EDX spectrum revealed the presence of transition metals (Mn, Fe, Zn, and O) in Mang

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Publication Date
Sat Jun 01 2024
Journal Name
Computational Condensed Matter
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 a

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Quantum mechanical study of electronic properties of zigzag nanotubes (9,0) (SWCNTs)
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Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
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Publication Date
Wed Nov 01 2017
Journal Name
Materials Chemistry And Physics
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

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Publication Date
Sun Oct 01 2017
Journal Name
Journal Of Alloys And Compounds
Probing the effects of thermal treatment on the electronic structure and mechanical properties of Ti-doped ITO thin films
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Publication Date
Thu Feb 17 2022
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
Calculation for the groups
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Publication Date
Thu Nov 29 2018
Journal Name
Al-khwarizmi Engineering Journal
Surface Roughness Prediction for Steel 304 In Edm Using Response Graph Modeling
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Electrical Discharge Machining (EDM) is a non-traditional cutting technique for metals removing which is relied upon the basic fact that negligible tool force is produced during the machining process. Also, electrical discharge machining is used in manufacturing very hard materials that are electrically conductive. Regarding the electrical discharge machining procedure, the most significant factor of the cutting parameter is the surface roughness (Ra). Conventional try and error method is time consuming as well as high cost. The purpose of the present research is to develop a mathematical model using response graph modeling (RGM). The impact of various parameters such as (current, pulsation on time and pulsation off time) are studied on

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Publication Date
Mon Jul 01 2019
Journal Name
Ceramics International
Surface structural features and optical analysis of nanostructured Cu-oxide thin film coatings coated via the sol-gel dip coating method
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Publication Date
Mon Jul 29 2024
Journal Name
Earth And Environmental Science
Refinement of Internal-Combustion Engine Oil Properties Via Magnetic Flux
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To verify the influence of magnetic flux on the characteristics of SAE 10W-30 gasoline engine oil when the engine oil is exposed to different magnetic fluxes 0, 6, 9, and 13 Volt. The following oil characteristics were measured: viscosity at 40 and 100 °C, and total acid number (TAN) mg KOH/g. The research was carried out in a completely randomized design with three replications for each treatment under the 5% probability level to compare the means of the treatments. The results of the experiment showed that there were significant differences in the studied properties when the engine oil was exposed to the above magnetic fluxes and, inversely, especially the magnetic flux of 13 Volt, which led to a decrease in the viscosity of the oils at

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