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Hydrothermal synthesis and comprehensive DFT evaluation of Ba2PrMnO6 double perovskite nanocrystals for next-generation spintronic and optoelectronic technologies
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Amid the growing demand for multifunctional and environmentally benign materials, lead-free double perovskites have emerged as a strategically important development in advanced functional materials research. This study presents the synthesis of Ba2PrMnO6 (BPMO) double perovskite nanocrystals for the first time via a hydrothermal method, and a comprehensive evaluation has been conducted using the density functional theory (DFT) framework. Structural, thermodynamic, electronic, optical, and mechanical properties were investigated through X-ray diffraction (XRD), ultraviolet-visible (UV-vis) spectroscopy, FESEM/EDX, FTIR, and density functional theory (DFT) calculations. XRD confirms a stable tetragonal I4/m phase with experimental lattice constants in excellent agreement with theory. UV-vis analysis reveals their semiconducting nature with a bandgap of 1.98 eV, consistent with DFT calculations, whereas electronic structure calculations show a combination of metallic and semiconducting behavior across spin channels. FESEM reveals nanoscale grains with an average particle size of ∼58 nm, while EDX confirms the elemental composition, purity and uniformity. FTIR identifies the presence of PrO6 and MnO6 octahedra in the sample. Optical spectra, dielectric response, and absorption features indicate the presence of strong orbital hybridization effects. Mechanical and thermodynamic stability demonstrates stable elastic behavior, phonon integrity, and predictable thermal trends, confirming the robustness of BPMO over a wide temperature range. A strong correlation between the lattice parameters, structural distortion, octahedral tilting, spin-polarized bandgap, and optical response underscores the potential of BPMO as a promising candidate for next-generation spintronic and optoelectronic applications. This journal is © The Royal Society of Chemistry,

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Publication Date
Wed Mar 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Cold Cracking Technology for Crude Oil Upgrading in Qaiyarah Heavy Oil Field; Technical and Economical Evaluation
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Heavy oil is classified as unconventional oil resource because of its difficulty to recover in its natural state, difficulties in transport and difficulties in marketing it. Upgrading solution to the heavy oil has positive impact technically and economically specially when it will be a competitive with conventional oils from the marketing prospective. Developing Qaiyarah heavy oil field was neglected in the last five decades, the main reason was due to the low quality of the crude oil resulted in the high viscosity and density of the crude oil in the field which was and still a major challenge putting them on the major stream line of production in Iraq. The low quality of the crude properties led to lower oil prices in the global markets

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Publication Date
Mon Oct 21 2024
Journal Name
Journal Of Environmental Science And Health, Part A
In-situ synthesis of sunlight-driven CuO-ZnO heterostructure photocatalyst for enhanced elimination of organic pollutants and CO2 reduction
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Removing hazardous organic pollutants, such as 4-nitrophenol (4-NP) and Congo red (CR) dyes from aqueous media and CO2 from the atmospheric medium remains a significant challenge. Herein, we report a facile in-situ synthetic approach for fabricating CuO-ZnO heterostructure photocatalysts through the surfactant-assisted co-precipitation method. The catalytic results demonstrate that the Cu1O-ZnO photocatalyst exhibits excellent activity under direct sunlight irradiation, owing to the heterostructure formation between the CuO and ZnO. The Cu1O-ZnO photocatalyst showed higher reaction rate constant (k) values of 0.20 min−1 for 4-NP and 0.09 min−1 for CR compared to previous reports. Additionally, efficient CO2 reduction was also achiev

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Publication Date
Tue Apr 15 2025
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Synthesis, spectral studies and antioxidant study of metal-coordinated azo-dye of pyridine and its analytical application for spectrophotometric micro-determination of copper(II)
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A novel azo dye ligand namely (2-(pyridin-3-yldiazenyl)naphthalen-1-ol (HPYNA), was synthesized by the coupling reaction of diazonium salt of 3-aminopyridine with naphthol. The palladium(II) complex for HPYNA ligand was prepared by reacting palladium(II) ions with the HPYNA ligand. These synthesized compounds were characterized using different techniques, including mass, 1H-NMR, infrared, and UV-Vis spectroscopy. The infrared results show that the azo ligand reacts as a bidentate via the oxygen atom of phenol and nitrogen atom of the azo group. The palladium(II) complex is square-planer with diamagnetic properties depending on the results of electronic transitions and magnetic sensitivity. The HPYNA ligand and palladium complex show

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of International Dental And Medical Research
Evaluation of selection criteria for patients indicated for fixed orthodontic appliance treatment
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Publication Date
Mon Nov 22 2021
Journal Name
Key Engineering Materials
Experimental Evaluation of Moisture Damage and Rutting Resistance for SBS Modified Warm Mix Asphalt Incorporating Recycled Asphalt Concrete
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The efforts embedded in this paper have been devoted to designing, preparing, and testing warm mix asphalt (WMA) mixtures and comparing their behavior against traditional hot mix asphalt mixtures. For WMA preparation, the Sasobit wax additive has been added to a 40/50 asphalt binder with a concentration of 3%. An experimental evaluation has been performed by conducting the Marshall together with volumetric properties, indirect tensile strength, and wheel tracking tests to acquire the tensile strength ratio (TSR), retained stability index (RSI), and rut depth. It was found that the gained benefit of reduction in mixing and compaction temperatures was reversely associated with a noticeable decline in Marshall properties and moisture s

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Publication Date
Sun Jun 12 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Investigation of Lipid Polymer Hybrid Nanocarriers for Oral Felodipine Delivery: Formulation, Method, In-vitro and Ex-vivo Evaluation
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Publication Date
Tue Apr 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation Age and Gender for General Census of the population in Iraq by using nonparametric Bayesian Kernel Estimators
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The process of evaluating data (age and the gender structure) is one of the important factors that help any country to draw plans and programs for the future. Discussed the errors in population data for the census of Iraqi population of 1997. targeted correct and revised to serve the purposes of planning. which will be smoothing the population databy using nonparametric regression estimator (Nadaraya-Watson estimator) This estimator depends on bandwidth (h) which can be calculate it by two ways of using Bayesian method, the first when observations distribution is Lognormal Kernel and the second is when observations distribution is Normal Kernel

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Publication Date
Mon Oct 24 2022
Journal Name
Energies
Double-Slope Solar Still Productivity Based on the Number of Rubber Scraper Motions
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In low-latitude areas less than 10° in latitude angle, the solar radiation that goes into the solar still increases as the cover slope approaches the latitude angle. However, the amount of water that is condensed and then falls toward the solar-still basin is also increased in this case. Consequently, the solar yield still is significantly decreased, and the accuracy of the prediction method is affected. This reduction in the yield and the accuracy of the prediction method is inversely proportional to the time in which the condensed water stays on the inner side of the condensing cover without collection because more drops will fall down into the basin of the solar-still. Different numbers of scraper motions per hour (NSM), that is

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Publication Date
Mon Apr 01 2024
Journal Name
Heliyon
Ground effect of an inverted double element wing diffuser on a sedan car
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Publication Date
Thu Nov 01 2012
Journal Name
J Clin Exp Dermatol Res
Oral zinc sulphate in treatment of alopecia areata (double blind; cross-over study)
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KE Sharquie, AA Noaimi, ER Shwail, J Clin Exp Dermatol Res, 2012 - Cited by 41

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