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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
Thu Jun 01 2023
Journal Name
Microporous And Mesoporous Materials
Green synthesis of porous carbon cross-linked Y zeolite nanocrystals material and its performance for adsorptive removal of a methyl violet dye from water
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The cost-effective carbon cross-linked Y zeolite nanocrystals composite (NYC) was prepared using an eco-friendly substrate prepared from bio-waste and organic adhesive at intermediate conditions. The green synthesis method dependent in this study assures using chemically harmless compounds to ensure homogeneous distribution of zeolite over porous carbon. The greenly prepared cross-linked composite was extensively characterized using Fourier transform infrared, nitrogen adsorption/desorption, Field emission scanning electron microscope, Dispersive analysis by X-ray, Thermogravimetric analysis, and X-ray diffraction. NYC had a surface area of 176.44 m2/g, and a pore volume of 0.0573 cm3/g. NYC had a multi-function nature, sustained at a long-

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Publication Date
Mon Jan 01 2024
Journal Name
Proceedings Of The 31th Minisymposium
Towards the Requirement-Driven Generation and Evaluation of Hyperledger Fabric Network Designs
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Publication Date
Mon Feb 13 2023
Journal Name
Journal Of Educational And Psychological Researches
A Blended Learning Program Based on the Next Generation Standards (NYS) to Develop the Teaching Performance of Middle School Mathematics Teachers and Some Students’ Future Thinking Skills
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Abstract

The aim of the current research is to prepare an integrated learning program based on mathematics standards for the next generation of the NYS and to investigate its impact on the development of the teaching performance of middle school mathematics teachers and the future thinking skills of their students. To achieve the objectives of the research, the researcher prepared a list of mathematics standards for the next generation, which were derived from a list of standards. He also prepared a list of the teaching competencies required for middle school mathematics teachers in light of the list of standards, as well as clarified the foundations of the training program and its objectives and the mathematical

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Publication Date
Mon Dec 01 2014
Journal Name
Aip Advances
Ab initio structural and vibrational properties of GaAs diamondoids and nanocrystals
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Gallium arsenide diamondoids structural and vibrational properties are investigated using density functional theory at the PBE/6-31(d) level and basis including polarization functions. Variation of energy gap as these diamondoids increase in size is seen to follow confinement theory for diamondoids having nearly equiaxed dimensions. Density of energy states transforms from nearly single levels to band structure as we reach larger diamondoids. Bonds of surface hydrogen with As atoms are relatively localized and shorter than that bonded to Ga atoms. Ga-As bonds have a distribution range of values due to surface reconstruction and effect of bonding to hydrogen atoms. Experimental bulk Ga-As bond length (2.45 Å) is within this distribu

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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Luminance pyramid for image generation and colorization
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Many image processing and machine learning applications require sufficient image feature selection and representation. This can be achieved by imitating human ability to process visual information. One such ability is that human eyes are much more sensitive to changes in the intensity (luminance) than the color information. In this paper, we present how to exploit luminance information, organized in a pyramid structure, to transfer properties between two images. Two applications are presented to demonstrate the results of using luminance channel in the similarity metric of two images. These are image generation; where a target image is to be generated from a source one, and image colorization; where color information is to be browsed from o

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Publication Date
Fri May 05 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Four Co(II), (C1); Ni(II), (C2); Cu(II), (C3) and Zn(II), (C4) chelates have been synthesized with 1-(4-((2-amino- 5‑methoxy)diazenyl)phenyl)ethanone ligand (L). The produced compounds have been identified by using spectral studies, elemental analysis (C.H.N.O), conductivity and magnetic properties. The produced metal chelates were studied using molar ratio as well as sequences contrast types. Rate of concentration (1 ×10􀀀 4 - 3 ×10􀀀 4 Mol/L) sequence Beer’s law. Compound solutions have been noticed height molar absorptivity. The free of ligand and metal chelates had been applied as disperse dyes on cotton fabrics. Furthermore, the antibacterial activity of the produced compounds against various bacteria had been investigated. F

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Crossref (55)
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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Molecular Structure
Synthesis, spectral studies, DFT, biological evaluation, molecular docking and dyeing performance of 1-(4-((2-amino-5-methoxy)diazenyl)phenyl) ethanone complexes with some metallic ions
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Publication Date
Tue May 13 2025
Journal Name
Bulletin Of Pharmaceutical Sciences Assiut University
Comprehensive Screening of Stabilizers and Solvents for Curcumin Nanosuspension
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Poorly soluble drugs are often a challenge in product formulation. Generally, low aqueous solubility and poor bioavailability of drugs have restricted their application in various fields. Nanosuspensions enhance the solubility and bioavailability of poorly water-soluble drugs. Curcumin, a hydrophobic polyphenol, exhibits poor aqueous solubility (<1 μg/mL), and formulating it as nanosuspension can enhance its solubility. However, the optimal selection of preparation technique, solvent, stabilizer, and drug-to-stabilizer ratio is critical for formulation success for a successful formulation. This work aims to optimize the preparation process of Curcumin nanosuspension. In addition, it aims in screening of the effectiveness of different stabi

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Publication Date
Wed Jan 18 2017
Journal Name
International Journal Of Pharmacy Practice
Antimicrobial utilization in an Iraqi province: a comprehensive evaluation of antibiotic source and cost
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