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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
Sun May 01 2011
Journal Name
Information Sciences
Design and implementation of a t-way test data generation strategy with automated execution tool support
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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
A proposed audit program for a comprehensive electronic banking system based on business risks : applied research
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The research seeks to identify the comprehensive electronic banking system and the role of the auditor in light of the customer's application of electronic systems that depend on the Internet in providing its services, as a proposed audit program has been prepared in accordance with international auditing controls and standards based on the study of the customer's environment and the analysis of external and internal risks in the light of financial and non-financial indicators, the research reached a set of conclusions, most notably, increasing the dependence of banks on the comprehensive banking system for its ability to provide new and diverse banking services, The researcher suggested several recommendations, the most important of whi

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Publication Date
Tue Feb 10 2015
Journal Name
Al-qadisiyah Journal For Science
*Synthesis, spectral studies and antimicrobial evaluation of 6,6--(1,2-benzenediazo) bis (3-amino benzoic acid) complexes with some metal ions
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The Ligand 6,6--(1,2-benzenediazo) bis (3-aminobenzoicacid) derived from o-phenylenediamine and 3-aminobenzoicacid was synthesized. The prepared ligand was identified by Microelemental Analysis, 1HNMR, FT-IR and UV-Vis spectroscopic techniques. Treatment of the ligand with the following metal ions (CoII, NiII, CuII and ZnII ) in aqueous ethanol with a 1:1 M:L ratio and at optimum pH. Characterization of these compounds has been done on the basis of elemental analysis, electronic data, FT-IR and UV-Vis, as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentration range (1×10-4 - 3×10-4 M). H

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Engineering
Evaluation of the Physical and Chemical Treatment of Wastewater for the Dairy Industry
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Dairy wastewater generally contains fats, lactose, whey proteins, and nutrients. Casein precipitation causes the effluent to decompose into a dark, strong-smelling sludge. Fluid waste contains soluble organic matter, suspended solids, and gaseous organic matter, which cause undesirable taste and smell, grant tone and turbidity, and advance eutrophication, which plays an essential role in increasing biological oxygen demand (BOD) in water. It also contains detergents and disinfecting agents from the rinses and washing processes, which increase the need for chemical oxygen (COD). One of the characteristics of dairy effluents is their relatively high temperature, high organic contents, and wide pH range, so the discharge of wastewater into

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Publication Date
Thu Feb 01 2024
Journal Name
Journal Of Engineering
Experimental Evaluation of Stability and Rheological Properties of Foam Cement for Oil Wells
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Oilwell cementing operations are crucial for drilling and completion, preserving the well's productive life. However, weak and permeable formations pose a high risk of cement slurry loss, leading to failure. Lightweight cement, like foamed cement, is used to avoid these difficulties. This study is focused on creating a range of foamed slurry densities and examining the effect of gas concentration on their rheological properties. The foaming agent and foam stabilizer are tested, and the optimal concentration is determined to be 2% and 0.12%, respectively, by the weight of the cement.

Furthermore, the construction of samples of foam cement with different densities (0.8, 1.0, 1.2, 1.4, and 1.6) g/cc is performed to f

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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis, Characterization and Preliminary Anticancer Study for Methotrexate Silibinin Conjugates
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The spectrum of clinical efficacy of Methotrexate (MTX) is broad in that MTX is used in the treatment of certain cancers, severe psoriasis and rheumatoid arthritis.Various mechanisms by which cancer cells grown in tissue culture become resistant to anticancer drugs. The use of multiple  drugs with different mechanisms of entry into cells and different cellular targets allows for effective chemotherapy and high cure rates. In an efforts to develop effective strategies that increase the therapeutic potential of anticancer drugs with less systemic toxicity ,are being directed  towards the investigation of dietary supplements and other phytotherapeutic agents for their synergistic efficacy in combination with anticancer drugs. A pr

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Publication Date
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis, Characterization and Preliminary Anticancer Study for Methotrexate Silibinin Conjugates
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The spectrum of clinical efficacy of Methotrexate (MTX) is broad in that MTX is used in the treatment of certain cancers, severe psoriasis and rheumatoid arthritis.Various mechanisms by which cancer cells grown in tissue culture become resistant to anticancer drugs. The use of multiple  drugs with different mechanisms of entry into cells and different cellular targets allows for effective chemotherapy and high cure rates. In an efforts to develop effective strategies that increase the therapeutic potential of anticancer drugs with less systemic toxicity ,are being directed  towards the investigation of dietary supplements and other phytotherapeutic agents for their synergistic efficacy in combination with anticancer drugs. A promi

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Publication Date
Sat Mar 20 2021
Journal Name
Neuroquantology
XRD and Microscopic Images for Synthesis Graphite Nanoparticles by Oxidation Method
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Graphite nanoparticles were successfully synthesized using mixture of H2O2/NH4OH with three steps of oxidation. The process of oxidations were analysis by XRD and optics microscopic images which shows clear change in particle size of graphite after every steps of oxidation. The method depend on treatments the graphite with H2O2 in two steps than complete the last steps by reacting with H2O2/NH4OH with equal quantities. The process did not reduces the several sheets for graphite but dispersion the aggregates of multi-sheets carbon when removed the Van Der Waals forces through the oxidation process.

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Publication Date
Thu Oct 20 2022
Journal Name
Nano Biomedicine And Engineering
DFT-Quantum Chemical and Experimental Studies of a New 2-(Substituted Thio) Furan as a Corrosion Inhibitor in Acidic Media
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The corrosion inhibiting properties of the new furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione in acidic solution (1.0 M HCl) were explored utilizing electrochemical, surface morphology (AFM), and quantum chemical calculations approaches. The novel furan derivative 5-(furan-2-ylmethylsulfonyl-4-phenyl-2,4- dihydro [1,2,4] triazole-3-thione shows with an inhibitory efficiency value of 99.4 percent at 150 ppm, carbon steel corrosion in acidic medium is effectively inhibited, according to the results. The influence of temperature on corrosion prevention was studied using adsorption parameters and activation thermodynamics. The novel furan derivative creates a protective layer over the metallic surfa

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Publication Date
Fri Apr 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em

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