بحوث سكوبس — م.د.رواء ماجد محمد

Identifying a transparent ferromagnetic material is crucial for enabling the next generation of multifunctional electronic and spintronic devices. In this study, we explore the magnetic behavior of bulk Fe3O4 using first-principles calculations. Our results reveal that Fe3O4 adopts a ferrimagnetic ground state, primarily due to the uneven distribution of iron atoms between its octahedral and tetrahedral lattice sites. The electronic structure analysis confirms that Fe3O4 exhibits a half-metallic character, supported by spin-resolved band structures and density of states. We also examine the surface stability of three low-index planes (001), (110), and (1,1,1) under various terminations. Among them, the Fe tet1 and Fe-oct2 terminations on the (111) surface emerge as the most energetically favorable. Both terminations maintain a ferrimagnetic ground state. Interestingly, while the Fe-tet1surface preserves the half-metallic nature observed in the bulk, the Fe-Oct2 surface transitions to a direct band gap semiconductor with an energy gap of 0.52 eV. In addition, we investigate the optical response of both the bulk material and the stable Fe-tet1 and Fe-Oct2 surface terminations. The bulk Fe3O4 exhibits a peak refractive index of 2.93 and a visible-range reflectivity of 0.26. In comparison, the dielectric response is notably reduced for both surface terminations. Specifically, the refractive index reaches maximum values of 1.88 for Fe-tet1 and 1.96 for Fe-Oct2 in the visible spectrum. Additionally, the reflectivity coefficients for these surfaces in the visible range are 0.11 and 0.12, indicating their optical transparency. These values are more than ten times less than those reported for MoS2 monolayers. Our findings suggest that Fe-tet1 and Fe-Oct2 surfaces exhibit relatively large refractive indices with optical transparency in the visible frequencies, which can be utilized for spintronics and optoelectronics device applications at high temperatures. © 2025 Elsevier Inc.

Over the past decade and a half, multiferroic materials have garnered significant attention owing to their fascinating physical characteristics and promising functionality in advanced device applications. Ferroelectric systems are known for their intrinsic electric polarization, which results from collective atomic shifts and can be reversed by an external electric field. Herein, we studied the multifunctional physical properties of zinc blende (ZB) chromium carbide (CrC), focusing on its potential for multifunctional device applications. Structural optimization confirms the stability of the cubic F 4‾3 m phase, with a lattice constant of 3.20 Å. Total energy calculations reveal a ferromagnetic ground state, which remains robust under ±5 % uniaxial strain. Using the hybrid HSE functional, we demonstrate that CrC exhibits a direct band gap at the W point, tunable from 0.43 eV (tensile strain) to 1.14 eV (compressive strain), owing to modifications in orbital overlap and crystal field splitting. Band structures reveal dispersive features and low effective masses, indicating high carrier mobility desirable for optoelectronic devices. Optical analysis shows a strain-sensitive dielectric response, with a high static dielectric constant (ε1(0) ≈ 16–17), broad visible-range transparency, and tunable absorption in the ultraviolet region. The refractive index, reflectivity, and absorption coefficient further support the strain-mediated modulation of optical functionality. Additionally, polarization switching along the [111] direction and Berry phase analysis confirm the emergence of ferroelectric behavior in CrC. These findings highlight ZB-CrC as a promising ferromagnetic semiconductor with coupled ferroelectric and optical properties, suitable for next-generation spintronic, optoelectronic, and multifunctional devices. © 2025 Elsevier Ltd

Catheter-related bladder discomfort (CRBD) is a common postoperative problem following urinary catheterization. Current pharmacologic options have limited use due to side effects. Lidocaine, with analgesic, anti-inflammatory, and antimuscarinic properties, may provide an effective and safer alternative. This study aims to systematically evaluate (1) the efficacy of intravenous (IV) lidocaine compared with normal saline, (2) the efficacy of intravesical lidocaine compared with normal saline, and (3) postoperative outcomes including opioid requirements, as specified in the PROSPERO registration (CRD420251155678). A systematic search of randomized controlled trials (RCTs) was conducted in accordance with PRISMA guidelines. Studies comparing intravenous or intravesical lidocaine with normal saline for CRBD prevention in adult surgical patients were included. Primary outcomes were CRBD incidence and severity at predefined postoperative time points. Secondary outcomes included opioid consumption when reported. Study quality was assessed using the RoB 2 tool, and the certainty of evidence was evaluated by GRADE and trial sequential analysis (TSA). Five RCTs, including 463 patients, were analyzed. Lidocaine significantly reduced moderate-to-severe CRBD compared with saline at 0 h (RR = 0.42, 95% CI 0.32–0.55), 1 h (RR 0.42, 95% CI 0.28, 0.61), and 2 h (RR 0.33, 95% CI 0.12, 0.90), but not at 6 h (RR 0.30, 95% CI 0.07, 1.22). No significant difference was observed in postoperative opioid consumption (MD − 0.56, 95% CI − 1.14, 0.03). TSA confirmed conclusive results at 0 and 1 h, with high-certainty evidence per GRADE. Both IV and transurethral lidocaine significantly reduce early postoperative CRBD. Lidocaine represents a safe, effective, and easily applicable option for short-term prevention of CRBD. © The Author(s) 2026.

This study introduces a novel spectrophotometric method to sensitively and specifically determine the peroxide value of edible oils, specifically engineered to overcome the significant analytical interference of carotenoid pigments that have historically compromised traditional methods. The method uses a solution containing ferrous (Fe2+) ions and either salicylic acid (SA) or sulfosalicylic acid (SSA). Next, these Fe2+ ions are reacted with a sample of edible oil in the presence of peroxide, forming ferric (Fe³⁺) ions. In the next step, the Fe³⁺ ion forms a complex with SSA (or SA), resulting in a ferrisulfosalicylate (or sulfosalicylate) complex that exhibits a unique color. This color change was utilized for measuring lipid peroxides. It provides a rapid, simple, and sensitive method for detecting and quantifying peroxides. SSA and SA can form complexes that absorb light at 505 and 525 nm, respectively. When this new method was compared to Ferrous Oxidation-Xylenol Orange (FOX) and ferrithiocyanate methods, it showed an impressive correlation (Pearson's r = 0.99). This study demonstrates that the proposed method is effective in determining the peroxide value in the various types of edible oils examined. © 2025 The Author(s). eFood published by John Wiley & Sons Australia, Ltd. on behalf of International Association of Dietetic Nutrition and Safety.

Recently advances in perovskites materials have highlighted their exceptional photoelectric properties, sparked substantial scientific interest and felled effort to identify new perovskite variants with improved stability and environment friendliness. These materials are emerging as promising candidates for efficient solar light harvesting. In our study, we utilize first principle calculations grounded in Density Functional Theory (DFT) to explore the structural, electronic, mechanical, optical and thermoelectric characteristics of Rb2YCuX6 (X = Br, I) for advance solar cell and thermoelectric applications and support the advancement of environmentally sustainable perovskites materials. Materials with stable cubic perovskite structures are found to exhibit structural stability as determined by the tolerance factor. The thermodynamic stability is verified by computing the formation energy. Phonon dispersion curve is calculated to confirm the dynamic stability. The examination of electronic properties shows that for Rb2YCuBr6 and Rb2YCuI6 have semiconducting nature. Band gaps for Rb2YCuBr6 and Rb2YCuI6 have been determined to be 2.28 eV and 2.21 eV, respectively. Elastic constants measurement confirms the mechanical stability and reveals that they are anisotropic and ductile. In the visible and near-visible wavelength range, both materials exhibit strong optical absorption. Furthermore, we calculated the thermoelectric properties of both materials. The maximum Seebeck coefficient of 1.55 × 10−3 V/K is found for both materials at room temperature. Based on the research, these materials may make the finest choices for thermoelectric and optoelectronic applications. © 2024 Elsevier Ltd

Within the framework of density function theory (DFT), the structural, electronic, optical, and mechanical properties of cubic perovskites TlXBr3 (X = Cu, Ag) are investigated using WIEN2K code. The optimized equilibrium lattice parameters of the studied compounds are calculated and found to be 5.10 Å and 5.42 Å for TlCuBr3 and TlAgBr3, respectively. Formation energy is calculated to study the thermodynamic stability. To conform the dynamic stability, we also calculated the phonon dispersion curve. The phonon calculation indicates that both materials are dynamically stable. The calculations of elastic properties indicates that TlCuBr3 and TlAgBr3 compounds exhibit ductile nature, with anisotropic behaviors. Moreover, compounds demonstrate resistance to plastic deformation, attributes to their high G. The examination of electronic band structures and density of states (DOS) indicates that both materials have metallic nature. Moreover, the optical properties are calculated in the energy range of 0–20 eV to explore the potential of the studied materials for optoelectronic applications. The static refractive index values are found to be approximately 2.2 and 3.57 for TlCuBr3 and TlAgBr3 compounds respectively. It was observed that n(ω), and α(ω) exhibit analogous characteristics to ε1 (ω), ε2 (ω) and σ (ω), respectively. These results provide understanding regarding the structural stability, mechanical behavior, electrical nature, and optical response of TlXBr3 (X = Cu, Ag) compounds, enhancing our knowledge of their unique features. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.

Skin aging is a prominent manifestation of human aging, largely driven by oxidative stress and inflammation. D-limonene, a natural monoterpene, possesses strong antioxidant and anti-inflammatory properties that may help counteract these effects. This study aimed to explore the anti-aging and skin-rejuvenating potential of D-limonene in a mouse model of D-galactose-induced skin aging. 60 male mice were divided into 6 groups (n = 10). Group I served as the control. Group II received D-galactose (500 mg/kg) for 42 days to induce aging. Groups III and IV received vitamin C (100 mg/kg) either concurrently with D-galactose or after aging induction, respectively. Groups V and VI received D-limonene (100 mg/kg) either simultaneously with D-galactose or after induction. This design allowed comparison of protective versus therapeutic effects. Both concurrent and post-treatment with D-limonene substantially decreased pro-inflammatory cytokines (TNF-α, IL-1β, and IL-6) and the oxidative stress marker MDA, while enhancing antioxidant components (SOD and GPx) and promoting the synthesis of collagen types I and III. Additionally, it improved skin thickness and histomorphological scores, restoring normal skin architecture. D-limonene exerts potent anti-aging and skin-rejuvenating effects by modulating oxidation and inflammatory markers, suggesting its potential as a preventive and curative anti-aging agent. © The Author(s), under exclusive licence to Springer Nature B.V. 2025.

Perovskites are emerging as key materials for spintronic and optical applications due to their outstanding performance, stability and eco-friendliness. In this work, a first-principles approach is employed to extensively analyze the structural, optoelectronic, and elastic properties of TlTiBr3 and TlZrBr3 perovskite compounds. Structural analysis confirms thier stability in the Fm3̅m (221) space group, while dynamic stability is verified through phonon dispersion curves, showing that both materials are dynamically stable. Electronic properties reveals that TlTiBr3 and TlZrBr3 exhibits half metallic nature, further confirmed by density of states. The mechanical stability, anisotropy, and ductility of the compounds are derived from the obtained elastic constants, indicating that both materials are mechanically stable and have anisotropic nature. Moreover, the optical properties suggest weak absorption and conductivity. Whereas, they show high reflectivity in the energy range of 5 eV to 16 eV. They reflect more than 45% of light in this region so it can be concluded that these materials can be best candidates for reflective coating and spintronic applications. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.

In this study, the structural, electronic, magnetic, hydrogen storage, mechanical, and optical properties of the double perovskites (DPs) Na2MnTlH6 and K2MnTlH6 were investigated using first-principles calculations. Both compounds crystallize in a stable cubic structure, with ferromagnetic (FM) ordering being energetically preferred. For Na2MnTlH6, the FM state is more stable than the antiferromagnetic (AFM) one by 0.35 eV, while for K2MnTlH6, the stability difference is 0.25 eV. The lattice parameters were determined as 8.12 Å for Na2MnTlH6 and 8.46 Å for K2MnTlH6. The dynamical and thermodynamical stability are confirmed by calculating the phonon dispersion curve, formation energy, and ab-initio molecular dynamics (AIMD) simulation. Electronic structure analysis showed that both materials exhibited half-metallic (HM) behavior, featuring metallic conductivity in the spin-up channel and semiconducting characteristics in the spin-down channel. The HM gap (EHM) is 0.57 eV for Na2MnTlH6 and 1.12 eV for K2MnTlH6. Magnetic properties were investigated by calculating the magnetic moment, which is 4.00 μB per formula unit, primarily contributed by Mn atoms. The Curie temperatures are 270 K for Na2MnTlH6 and 280 K for K2MnTlH6. The gravimetric hydrogen storage capacities are 1.81 wt% for Na2MnTlH6 and 1.89 wt% for K2MnTlH6. Mechanical stability was confirmed through elastic constant calculations, indicating both materials are mechanically stable. Further mechanical analysis reveals that both materials exhibit a ductile nature. Additionally, the optical properties show high static dielectric constants of 11 for Na2MnTlH6 and 25 for K2MnTlH6. Overall, these results suggest that Na2MnTlH6 and K2MnTlH6 are promising candidates for energy storage, spintronic, and optoelectronic applications. © 2025 Elsevier B.V.

AlO is a prevalent oxide compound composed of aluminum and oxygen, with the chemical formula Al2O3. This study aims to prepare aluminum oxide nanoparticles using aluminum nitrate nonahydrate Al(NO3)3.9H2O through direct exposure to a plasma jet system using argon gas, as plasma is the fourth state of matter and a common effective method. The major study in the preparation of Al2O3 nanoparticles, which is a physical method, examines the effect of aluminum oxide nanoparticles against bacteria and fungi. Different methods were used for diagnosis. The X-ray diffraction examination showed an average particle size of 37.8 nm. It was also found through the UV-Vis examination that a surface plasmon resonance was formed at 300 nm with an energy gap value of 4.21 eV. The electron microscope field emission scanning (FE-SEM) was used to study the surface morphology. The results of biological testing showed that aluminum oxide nanoparticles have high antibacterial and antifungal activity. © 2025 World Scientific Publishing Company.

The pulsed laser ablation in liquids is one of the safest and most pure methods for producing highly efficient nanoparticles. The physical and green method was used in manufacturing aluminum oxide nanoparticles with clove extract. This was done using the Nd:YAG laser with a wavelength of 1064 nm and an energy 400 mJ and a rotation rate of 6 Hz. The characterization produced that the optical properties represented by UV–visible absorption spectra for pure aluminum oxide nanoparticles acquired a surface plasmon resonance (SPR = 366nm) and an energy gap (Eg = 5.49 eV), by using the clove extract, and it was found that the highest absorption peak is represented by SPR = 260 nm and an energy gap (Eg = 5.21 eV). The X-ray diffraction (XRD) results showed many peaks due to the formation of aluminum oxide nanoparticles in addition to an average crystalline size (51.32 nm). The scanning electron microscopy (SEM) examination showed the morphology of the aluminum oxide nanoparticles nanoparticles, which have dimensions ranging from 79.93 to 27.20 nm, in addition to the Fourier transform infrared analysis, which showed bonds ranging from 400 to 4000 cm−1 due to aluminum oxide nanoparticles. The main objective of the study is to find the effect of aluminum oxide nanoparticles as an antibacterial activity for Streptococcus mutans bacteria. It was found that inhibition increases with increasing the percentage of clove buds extract. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.

A novel fluorometric method is presented for accurately quantifying peroxiredoxin (Prx) enzyme activity in vitro. The rate-limiting step in the Prx-catalyzed reaction is the dissociation of peroxide. To avoid interference from catalase, we developed an assay using tert-butyl hydroperoxide (t-BOOH) as a substrate for specific Prx activity measurement. The assay involves incubating the enzyme substrates 1,4-dithio-DL-threitol (DTT) and t-BOOH in a suitable buffer at 37 °C for 10 min in a known volume of Prx enzyme. Following incubation, the reagent monobromobimane (mBB) is added to terminate the enzymatic reaction and produce a fluorescent product. Prx activity is subsequently determined by measuring thiol fluorescence, with reaction conditions optimized using a Bland-Altman plot. The efficacy of this novel protocol was rigorously validated by comparing Prx activity measurements from paired samples with those generated by a reference assay. A correlation coefficient of 0.995 was observed between the two methods, demonstrating superior precision and reliability compared to existing methods. The mBB-Prx protocol offers a significant safety advantage by using t-BOOH as a substrate for Prx activity measurement. As catalase does not catalyze t-BOOH dissociation, including sodium azide is unnecessary. Moreover, the method obviates the need for concentrated acids to terminate the Prx enzymatic reaction, as the mBB reagent efficiently inhibits Prx activity. This streamlined approach simplifies the assay and significantly improves its safety and usability, providing users with a reliable and convenient tool. The convenience of this method allows users to focus on their research without worrying about safety or complex procedures. © The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature 2024.

Background: Q fever is a serious and contagious disease that has the potential to cause an epidemic. Therefore, this research paper was prepared to inform health workers about the disease in order to prevent the spread of the disease, as happened with the coronavirus. We found that most health workers had little information about Q fever. Coxiella burnetii is the microscopic organism that causes Q fever. The study aimed to assess healthcare provider knowledge regarding the prevention of Coxiella burnetii infection (Q Fever) in Hilla City Hospitals and its associated sociodemographic variables. Materials and Methods: A descriptive correlational study design was conducted in Hilla City Hospitals from November 2023 to March 2024. The study sample, consisting of 95 nurses was chosen according to nonprobability sampling methods. The questionnaire, consisting of 20 items, was validated by experts and tested for reliability through a pilot study. Data collection involved self-reporting, and both descriptive and inferential statistical analyses were applied for data analysis. Results: The study findings indicate an average age of 26.38 years, with a majority being female (55.8%). About 65.3% were unmarried, 47.4% had Bachelor's degrees, 32.6% had diplomas, and 20.0% had postgraduate degrees. Nurses had experience ranging from 1 to 13 years (average 3.86 years). The study revealed that 73.7% exhibited low knowledge of Q fever, with an average score of 6.57. Gender (P = 0.000) and education level (P = 0.00) significantly predicted knowledge, with females and higher education correlating with greater understanding. Conclusion: It highlights a serious issue of healthcare provider irresponsiveness, in regard to this infection, during the provision of medical care. Male nurses and those who are more educated are more knowledgeable about the subject. The fact that knowledge is greater among those who are educated and male nurses again highlights the need for special education and training of people who fall between these gender and educational categories. © 2025 Journal of Education and Health Promotion.

BACKGROUND: Laparoscopic sleeve gastrectomy is the most common bariatric surgical and a life changing surgery which used for helping patients who are suffering from obesity for losing weight and enhance their health weight loss. MATERIALS AND METHODS: A descriptive, cross sectional study design was conducted in Holy Karbala from 1 December 2023 until 2 February 2024 in Surgical Unit at Al-imam Hussein Medical City, 25 nurses working in surgical unit was selected purposively according to inclusion and exclusion criteria. The data was collected through the use of constructive questions as a structured interviewer. The data was investigated with statistical processes and using the SPSS version 25 application statistical analysis coordination. RESULTS: Showed that the majority of studied sample were single female nurse at the age group ranging between (21 and 27) years old at the Mean = 27.12, standard deviation = +5.375, and about 88% from them lived in urban area and 48% of studied sampled graduated from Faculty of Nursing. CONCLUSION: Nurses' knowledge about sleeve gastrostomy was ranging between poor to moderate, and as general the total score of nurses' knowledges was poor in all domains. There was no significant association between nurses' knowledge and their demographic data. The study recommended enhancing nurses' opportunity in the surgical ward to provide updating their education to demand knowledge and skills regarding sleeve gastrectomy. © 2025 Wolters Kluwer Medknow Publications. All rights reserved.

This article has been retracted: please see Elsevier Policy on Article Withdrawal (https://www.elsevier.com/about/policies/article-withdrawal). An investigation conducted on behalf of the journal by Elseviers Research Integrity & Publishing Ethics team found phrases that make some passages in the article difficult to parse. The authors were requested to explain the use of these passages of text but were unable to do so. The Editors have lost confidence in the findings of the article and have determined that it should be retracted. © 2025 The Authors

Catalase (CAT) is an important enzyme that protects biomolecules against oxidative damage by breaking down hydrogen peroxide (H2O2) into water and oxygen. CAT is present in all aerobic microbes, animals, and plants. It is, however, absent from normal human urine but can be detected in pathological urine. CAT testing can thus help to detect such urine. This study presents a novel spectrophotometric method for determining CAT activity characterized by its simplicity, sensitivity, specificity, and rapidity. The method involves incubating enzyme-containing samples with a carefully chosen concentration of H2O2 for a specified incubation period. Subsequently, a solution containing ferrous ammonium sulfate (FAS) and sulfosalicylic acid (SSA) is added to terminate the enzyme activity. A distinctive maroon-colored ferrisulfosalicylate complex is formed. The formation of this complex is a direct result of the reaction between FAS and any residual peroxide present. This leads to the generation of ferric ions when coordinated with SSA. The complex has a maximum absorbance of 490 nm. This advanced method eliminates the need for concentrated acids to stop CAT activity, making it safer and easier to handle. A comparative analysis against the standard ferrithiocyanate method showed a correlation coefficient of 0.99, demonstrating the new method's comparable effectiveness and reliability. In conclusion, a simple and reliable protocol for assessing CAT activity, which utilizes a cuvette or microplate, has been demonstrated in this study. This interference-free protocol can easily be used in research and clinical analysis with considerable accuracy and precision. © The Author(s) 2024. Published by Oxford University Press.

With the progress of human civilization, the development of technology and the increasing population, the world is currently facing an important problem called pollution, which threatens the lives of the inhabitants of the planet, so that in every country, environmental protection is a serious concern of the statesmen. Pollution caused by the accumulation of soil and water from persistent toxic compounds such as chemicals, salts, heavy metals and radioactive substances are the causes of diseases that have inconsistent effects on the growth and health of animals and humans. The release of heavy metals in the environment due to industrialization and the expansion of urbanization has brought great problems all over the world, and the increase in environmental pollution by heavy metals has caused serious concerns due to their carcinogenic properties, indestructibility and biological accumulation. Adsorption of heavy metals from industrial effluents is one of the important environmental issues. So far, various methods have been considered for the adsorption of these metals, and the use of biological adsorption is one of these methods. There are various natural and synthetic adsorption, each of which has specific advantages, recently chitosan adsorption and also chitosan composites have been used. Being economical in terms of economy, easy access and compliance with environmental standards are among the advantages of adsorption method. In this study, the basis of performance, advantages and disadvantages of different adsorption methods finally chitosan adsorbent and chitosan nanofibers and composites have been discussed. © 2024 The Author(s)

Prospective use of perovskite hydride materials in H storage a crucial element of clean energy systems has drawn a lot of attention. The structural, electrical, mechanical, thermodynamic, and H storage qualities of Na2CaCdH6 hydride alloys were examined in this work using DFT. According to the structural properties, Na2CaCdH6 has space group 225 (Fm3m), and optimized lattice parameters and volume of Na2CaCdH6 are 3.3485 Å and 593.764 Å3. The measured gravimetric H storage capacity of Na2CaCdH6 hydrides is 2.956 wt%. The hydrides under research are semiconductors, as indicated by the computed electronic characteristics. Elastic constants, Pugh’s ratio, modulus, Poisson’s ratio, anisotropic, and microhardness of Na2CaCdH6 are calculated under mechanical properties. The hydrides are dynamically stable, as indicated by the phonon dispersion curves, but mechanically stable according to the Born criterion for elastic constant (Cij). The Cauchy’s pressure (C″ = 7.836) revealed the ductile behavior. The electronic and mechanical characteristics imply that Na2CaCdH6 hydride can conduct electricity and is also mechanically stable. Our findings shed light on the possibilities of Na2CaCdH6 perovskite hydride material for H storage utilization. © The Author(s) 2024.

To explore a good candidate for solar cell applications as an alternative to lead-independent materials, we calculated the structural and mechanical stability of the Rb2TlSbX6 (X = Cl, Br, I) compounds with PBEsol potential. The optoelectronic and thermoelectric behaviors of these compounds are computed with TB-mBJ potential. Our results indicate that these materials possessed excellent structural, mechanical, and thermal stability on the basic values of their Goldsmith's, elastic parameters and negative formation energies. The dynamic stability is observed through phonon dispersion curve and found that all materials are dynamically stable. The computed values of Poisson and Pugh ratios and a positive value of Cauchy's pressure indicate the ductile nature of these materials. We observed the low direct bandgaps for Rb2TlSbCl6, (1.486 eV), Rb2TlSbBr6 (2.07 eV), and Rb2TlSbI6 (1.04 eV) unlike the majority of halide double perovskite family have large bandgap values in literature. In addition, the computed optical and thermoelectric characteristics of the Rb2TlSbX6 (X = Cl, Br, I) materials show large values of absorption and optical conductivity with low reflectivity and energy loss at small energy ranges. According to these findings, all these halogen-based double perovskite materials have the potential to be employed as photovoltaic absorb materials in solar cell applications. Furthermore, the large values of the Seebeck coefficient, high-power factor and figure of merit (ZT) at room temperature also ensured their significance for thermoelectric generators. © 2024

Researchers are working for discovering smart and efficient materials to cope with energy crises. Amongst them, Perovskite are explored extensively by researchers owing to their role in energy harvesting. In this study, structural, elastic, electronic, optical and thermoelectric properties of halide perovskites Ba3NX3 (X = F, Cl) have been explored by using density functional theory techniques. The permissible values of tolerance factor and formation energy ensure the structural and thermodynamic stability of these compounds. Band structure calculations revealed that both materials have semiconducting nature, with the band gap of ∼2.1 eV and 1.9 eV for Ba3NF3 and Ba3NCl3 respectively. The elastic constants suggest both compounds are mechanically stable and exhibit ductile nature. Optical response is studied in the energy range of 0–40 eV of photons. The absorption peaks are observed from 2 eV to 25 eV. Furthermore, it is observed that the relaxation time for Ba3NF3 is longer than Ba3NCl3. Thermoelectric properties such as Seebeck coefficient, electrical conductivity electronic thermal conductivity and figure of merit (ZT) are obtained using BoltzTrap2 code. It is observed that for both materials Seebeck coefficient has almost same maximum value of 1.54 × 10−3 V/K at 300K. The ZT values are found to be 1.23 for Ba3NF3 while 0.9 for Ba3NCl3 at 700K. This work demonstrates that these halides perovskites have a lot of potentiality to prove themselves as best candidates for solar cells and for thermoelectric devices. © 2024 Elsevier Ltd

The fascinating characteristics, such as straightforward and stable crystal structure, and double perovskites are currently popular materials for applications in renewable energy. In our study, we applied CASTEP and DFT, called density functional theory, to theoretically investigate the mechanical, optical, and thermoelectric characteristics of cubic Rb2TlCoF6. Calculations of the compound Rb2TlCoF6's structural, electrical, optical, mechanical, and thermodynamic properties are made using the GGA-PBE exchange correlational functional and the Fm3m with space group no.225 vol and compound lattice constant are 9.08 Å and 748.613 Å3, respectively. For Rb2TlCoF6, the measured energy band gaps are 1.45 eV. The mechanical and elastic constants are calculated to confirm the ductile properties of Rb2TlCoF6. The brittle characteristics have been verified using Passion and Pugh's ratios, which are 1.67 and 0.25, according to elastic constants. Vickers compound hardness Hv and anisotropy factor “A” are 4.19 and 0.77, respectively. The compounds' optical characteristics reveal significant conductivity and absorption. The compound exhibits high-efficiency photocatalytic activity based on its optical characteristics. Based on mechanical stability, such as Debye temperature, melting temperature, minimum thermal conductivity, average sound velocity, free energy, and other variables, the thermodynamic and structural stabilities are calculated. These materials controlled electrical and other properties make them potentially useful in photocatalytic applications. According to the outcomes, Rb2TlCoF6 is appropriate for photocatalytic water-splitting applications and water deterioration. © 2024 Hydrogen Energy Publications LLC

Low cast hydride-perovskites are more efficient in power conversion and for energy storage. Here in, structural investigation, electronic, mechanical and optical properties of hydrogen based CsXH3 (X = Cr, Mn) compounds using the density functional theory. The result shows that both materials crystallize into cubic structure. The thermodynamic and dynamic stabilities are conformed through formation energy and phonon dispersion curve. The optimized lattice constants are 3.52 Å and 3.54 Å for CsCrH3 and CsMnH3 respectively. Both materials are found to be half metallic in nature. IR-Elast package are used to obtain elastic constants. The elastic study presents that both materials are ductile and have anisotropic nature. The optical parameters are studied in the range of 0–10 eV. The optical results show that both materials have an excellent optical absorption. The values obtained of gravimetric hydrogen storage capacity for these compounds are 1.55 % and 1.58 % for CsMnH3 and CsCrH3 respectively indicating that these materials can be an excellent candidate for hydrogen energy storage. © 2024 Elsevier B.V.

The researchers are looking for efficient smart materials to cope with the energy crisis. In this regard, double perovskites are extensively studied for various technological advantages. In the present work, we investigated the structural, electronic, optical, and elastic properties of double perovskites M2FeMnO6 (M = Rb, Cs) using the WIEN2k package within density functional theory (DFT). The structural properties reveal that both compounds are stable and can be fabricated experimentally. The electronic study indicates that both compounds possess a metallic nature in spin up configuration while in the spin down configuration these materials are insulators overall they possess half metallic nature. The elastic parameters indicates that these compounds are mechanical stable. Furthermore, the ductile and anisotropic nature is conformed from the computed elastic constant obtained through IR-Elast package. Optical parameters such as dielectric constants, optical absorption, optical conductivity, and optical reflectivity are studied in the range of 0 to 40 eV energy range. From the study of these compounds, we recognize that these materials can be potential applicants for spintronic and optoelectronic devices. © 2024 Elsevier B.V.

Owing to their outstanding performance, environmental friendliness and stability, perovskite materials are becoming very important for solar cells, renewable energy sources and thermoelectric generators. This work uses the first-principles approach to explore the structural, electronic, optical and elastic characteristics of K2ScCuF6 and K2YCuF6 double perovskites. The negative formation energy in Birch-Murnaghan confirms the stability of the compounds in Fm3m (2 2 5) space group. The analysis of the electronic properties concluded that both K2ScCuF6 and K2YCuF6 are narrow band gap semiconductors materials, having 1.2 and 2.3 eV of bandgap energies, respectively. This was further verified by the density of states. The mechanical stability, ductility and anisotropic nature of the compounds was shown by analyzing their elastic constants. In addition, the optical properties showed transparency at low energy values but showed both transmission and absorption characteristics at higher energy levels. These interesting results imply that K2ScCuF6 and K2YCuF6 have significant potential in solar cells, light-emitting diodes (LEDs), smart windows, displays and sensors. © 2024 The Author(s)

To identify a promising alternative to lead-based materials for solar cell application, we investigated the different physical properties of K2ScCoX6 (X = F, Cl) perovskites. Both materials have ferromagnetic ground state. The obtained optimize lattice constants are found to be 8.48 Å and 10.04 Å for K2ScCoF6 and K2ScCoCl6 respectively. Our finding indicate that these materials exhibit excellent structural, mechanical, the thermal stability, as evidenced by their Goldsmith's tolerance factor, elastic parameters, and negative formation energies. The formation energy is found to be -2.4 and -2.1 eV/atom for K2ScCoF6 and K2ScCoCl6 respectively. The electronic properties reveals that both materials have semiconducting nature. Notably, we observed low direct bandgap of 0.93 eV for K2ScCoF6 and 1.22 eV for K2ScCoCl6, which contrast with the typically large bandgap values reported for most halide double perovskite. The calculated values of Poisson's and Pugh's ratios, along with positive Cauchy's pressure, suggest a ductile nature for these compounds. Additionally, the optical properties show high absorption and optical conductivity, coupled with low reflectivity and minimal energy loss in lower energy ranges. These results suggest that the halogen-based double perovskite materials have significant potential as photovoltaic absorber materials in solar cell applications. Furthermore, their higher Seebeck coefficients, power factors and low thermal conductivity at room temperature underscore their potential for thermoelectric applications. © 2024 The Authors

Background: Breast cancer is a prevalent disease affecting numerous individuals worldwide. This study focuses on investigating the concentration of Ochratoxin A (OTA) in female breast cancer patients in the Al-Najaf Province. Previous research suggests a potential correlation between OTA and breast cancer. Objectives: The objective of this study was to determine the concentration of OTA and its association with breast cancer in females in the Al-Najaf Province. Materials and Methods: A total of 40 female breast cancer patients who received treatment at The National Educational Oncology Hospital in the Al-Najaf Province from April to August 2022 were included in this study. Additionally, 20 healthy females served as the control group. Serum samples were collected in sterile tubes (Eppendorf tube) and analyzed using high-performance liquid chromatography (HPLC) to quantitatively diagnose the OTA ratio. Patient information, including age, was recorded in a data sheet. Results: The results demonstrated a significant increase (P < 0.05) in OTA concentrations among the total number of breast cancer patients compared to the control group. The concentrations of OTA were measured at 0.2720 and 0.2186 ng/mL in breast cancer patients, indicating a higher OTA level in this group. Conclusion: This study provides evidence of a significant association between OTA concentration and breast cancer in female patients from the Al-Najaf Province. These findings contribute to the understanding of the role of OTA in breast cancer development. Further research is warranted to explore the mechanisms underlying this relationship and potentially develop targeted interventions. © 2024 Medical Journal of Babylon | Published by Wolters Kluwer - Medknow S141.

Background: This study aimed to investigate the concentration of ZAN in female breast cancer patients compared to a control group. Objectives: The objective of this study was to determine the concentration of ZAN and its association with breast cancer in female patients treated at the National Educational Oncology Hospital in the Al-Najaf Province. Materials and Methods: A total of 40 female breast cancer patients who were treated at the National Educational Oncology Hospital in the Al-Najaf Province between April and August 2022 were included in the study. Additionally, 20 healthy females served as the control group. High-performance liquid chromatography (HPLC) was used to quantitatively diagnose the ratio of ZAN in the 40 breast cancer cases with positive results. Serum samples were collected in sterile Eppendorf tubes and analyzed using HPLC to determine the concentration of ZAN. Relevant patient information, including age ranges, was recorded in data sheets. Results: The results revealed a significant increase (P < 0.05) in ZAN concentrations among the breast cancer patients compared to the control group. The concentrations of ZAN were measured at 0.345394 and 0.220381 ng/mL, respectively, indicating higher ZAN levels in the breast cancer patient group. Conclusion: This study provides evidence of a significant association between ZAN concentration and breast cancer in female patients treated at the National Educational Oncology Hospital in the Al-Najaf Province. These findings contribute to the understanding of the role of ZAN in breast cancer development. Further research is warranted to explore the mechanisms underlying this relationship and potentially develop targeted interventions. © 2024 Medical Journal of Babylon | Published by Wolters Kluwer - Medknow.

A theoretical study of monolayer boron phosphorous nitride (B2PN) is performed to explore its electronic and thermoelectric properties. The thermodynamic stability is determined by the formation energy of a monolayer. The dynamic stability is obtained from the phonon dispersion curve. We performed an AMID simulation to ensure the thermal stability and found that our material is thermally stable at 700 K. The system possesses direct band gaps of 0.25 eV and 0.4 eV with Perdew-Burke-Ernzerhof (PBE) and hybrid functional (HSE), respectively. The Seebeck coefficient is found to be the same in both directions, and the maximum value is 1.55 mV K−1. The relaxation time is found to be longer for the hole-doped system than the electron-doped system. It is observed that electrical conductivity is greater for hole-doped system in both directions, and a similar trend is observed for electronic thermal conductivity. We found that the lattice thermal conductivity of our systems is anisotropic. The lattice thermal conductivity along the Y-direction is greater than that in the X-direction. The calculation performed for the figure of merit (ZT) reveals that the system has a high ZT of 1.14 for a hole-doped system. The figure of merit makes the system a promising candidate for potential thermoelectric device applications. © 2024 The Royal Society of Chemistry.

Due to the finite band gap and a ferromagnetic ground state, the CrI3 monolayer is attracting great research interests. However, the low Curie temperature of 46 K is one of the major obstacles for spintronics applications. Here, we have investigated the magnetic properties of chlorinated CrI3 monolayer with varying concentration of Cl. We investigated the dynamical and thermal stability by phonon dispersion and ab-initio molecular dynamic simulation. The band gap was decreasing with increasing Cl concentration and a half-metallic state is obtained at Cl concentration of 4.22 × 1014/cm2. The pristine CrI3 monolayer had perpendicular magnetic anisotropy energy of 0.84 meV/Cr. We find that this perpendicular magnetic anisotropy energy can be even enhanced twice by chlorination. Due to the hybridization of I and Cr atom, we found the spin asymmetric density of states in the iodine atom and this strong enhancement in the magnetic anisotropy originated from asymmetric spin features in iodine atom. We propose that the chlorination can increase the Curie temperature up to 204 K and this is almost four times enhanced value. Based on these finding, we propose that the chlorinated CrI3 system can be a promising material for spintronics applications. © 2024 Elsevier B.V.

Ferroxidases are enzymes that participate in the iron metabolism of different organisms. They catalyze the oxidation of ferrous iron, Fe2⁺, into ferric iron, Fe3⁺, which is essential in iron homeostasis and physiological functioning. The present study describes a novel spectrophotometric method of serum ceruloplasmin ferroxidase activity. This method is easy to perform; it is also sensitive, specific, and rapid. In this method, ferrous ions are used as a substrate for the enzyme, with either salicylic acid or sulfosalicylic acid being taken as a chromogenic compound. These chromogens easily form a colored complex with ferric ions but are not formed with ferrous ions. In the enzymatic reaction, the ceruloplasmin ferroxidase enzyme catalyzes the oxidation of ferrous to ferric ions. The resulting increase in ferric ion concentration is then measured spectrophotometrically, following the formation of the colored complex. The complex formed has maximum absorbance at 540 nm in the case of salicylic acid and 490 nm in the case of sulfosalicylic acid. Comparatively, it was tested against the standard method to ascertain the new method’s effectuality and reliability for assaying ferroxidase activity. The determined correlation coefficient amounted to 0.99, showing a strong correlation between the results obtained by the two methods. This new spectrophotometric technique offers a simplified, sensitive, specific, and fast means of estimating ferroxidase activity. It avoids using concentrated strong acids in the procedure and correlates excellently with the standard technique. This sets up a potential alternative for accurately determining ferroxidase activity in biological samples. Graphical abstract: (Figure presented.) © The Author(s), under exclusive licence to Springer Nature B.V. 2024.

Through the use of sol–gel method, a composite material was created based on zinc oxide (ZnO) and multi-walled carbon nanotubes (CNT). As evidenced by the color of the solution and SEM images, colloidal nanoparticles were produced. For the construction of the devices, thin layers were deposited utilizing the spray pyrolysis on glass substrates and interdigitated electrodes. Samples were heated at different annealing temperatures ranging from 200 to 400 °C. The samples heated at 400 °C, have shown better interaction between zinc oxide and carbon nanotubes and achieved the sensitivity goal. Utilizing Tauc calculations and UV–visible absorption spectroscopy in the range of 300–1000 nm wavelength, the optical energy gap has been studied to address the effect of the existence of carbon nanotubes in the prepared samples. Using a homemade sensor system, the interaction of gases, including ammonia, nitrogen dioxide, and other organic odorants with the samples was investigated. Samples containing carbon nanotubes have exhibited better sensitivity and reversibility toward vapors, while zinc oxide only does not show reasonable performance at room temperature. The sensitivity toward nitrogen dioxide was found to be 96.6% for samples containing carbon nanotubes, while the sensitivity was 10.09% for samples of zinc oxide only. Graphical Abstract: [Figure not available: see fulltext.] © 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.

Thermoelectric materials can convert heat energy into electricity and could be the future of sustainable energy demand. In the current work, we have successfully improved the thermoelectric performance of hydrothermally synthesized mixed-phase pyrite nanostructures. For this, samples with different FeS/FeS2 phase ratios were synthesized by controlling the reaction time duration. XRD data confirms the formation of mixed phases of FeS and FeS2, which increases with the increase in reaction time, while the Raman spectroscopy results verify the argument. Scanning electron microscope images represents the formation of nanoporous morphology. For thermoelectric properties, both the Seebeck coefficient (44–69 μV/°C) and electrical conductivity (33–48 S/cm) were found to be improved with the increase in reaction time (12–48h). This simultaneous enhancement in Seebeck coefficient and electrical conductivity was associated with the energy filtering effect at the crystal interface leading to the improvement in thermoelectric power factor to 2.28 × 10−5 Wm−1C−2 (at 25oC) for 48h sample. © 2022 Elsevier Ltd and Techna Group S.r.l.

Neutrophil myeloperoxidase (MPO) is an essential enzyme for the innate immune system. Measuring MPO activity is vital for understanding neutrophil characteristics and functions in various diseases. MPO activity can be measured using several methods, including spectrophotometric and fluorometric protocols. This paper introduces a fluorometric method for specifically quantifying MPO activity based on the H2O2-dependent oxidation of thiamine. We optimized this new method using the robust statistical approach response surface methodology (RSM) and Box Benken Design (BBD). We extensively examined the effects of several experimental parameters using the RSM methodology and determined the best conditions for accurate and sensitive MPO activity measurement. The optimal conditions were determined using the analysis of variance (ANOVA) for second-order polynomial equations. The resulting F-value (4.86) indicated that the model was significant. However, the lack-of-fitness F-value (1.79) suggested it did not differ significantly from the corresponding p-value. The greatest MPO activity (30 ± 2 U L−1) was obtained under optimum conditions, which were 1000 µM of H2O2, 10 min incubation time, and 1000 µM of thiamine. Our results suggest that this advanced fluorometric method has significant accuracy, sensitivity, and linearity up to 60 IU. The new and standard colorimetric methods also showed a good correlation. These results indicate that the new fluorometric method can be dependable and efficient for assessing MPO activity. The new method is characterized by excellent accuracy, sensitivity, and linearity, making it a valuable protocol for researchers and clinicians interested in assessing MPO activity. © 2023 Elsevier Inc.

A total of 60 specimens (urine, burn swabs, and wound swabs) from different clinical cases were collected from patients (in different age groups) who admitted to several health centers in Al-Dewaniya General Teaching Hospital, during a period extending from October 2016 to January 2017. Some virulence factors was investigated for 30 isolates only of MRSA using Single and Multiplex PCR For detection virulence factor genes which both coa gene encoding production of coagulase, clfA gene encoding for clumping factor, spa gene encoding for protein A, fnbA gene encoding for fibronectin binding proteins, luks gene encoding production of Panton Valentine Leukocidin (PVL), Results showed that all 30 isolates (100%) were possescoa, clfA, spaand fnbA genes, 13 (43.3%) were possesluks gene. Nanoparticle represented by gold and silver were tested in this study to defect their effect on viability of S.aureus. The results indicated that? Particle were more effective to inhibit the grow that of this bacterium (data are not showing in this paper). © 2009-2018, JGPT. All Rights Reserved.