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The current study utilized DFT (density functional theory) calculations to examine the influence of Ca-doping on the optoelectronic properties of Ra0.875Ca0.125TiO3 (RCT12), Ra0.75Ca0.25TiO3 (RCT25), and Ra0.625Ca0.375TiO3 (RCT37). We utilize the FP-LAPW + lo (full potential linearized augmented plane wave plus local orbital) method in order to solve the Kohn–Sham equations using the generalized gradient approximation (GGA). The GGA model along with Hubbard potential (GGA + U) is utilized to compute fundamental properties of the studied perovskites. The energy bandgap values for RCT12, RCT25, and RCT37 are around 1.96, 1.92 and 1.87 eV, respectively. From the obtained ε 2 (ω) spectra, it is evident that RCT12, RCT25, and RCT37 compounds shows a substantial absorption of incoming photons in the visible and near UV region. The computed values of n (ω) for RCT12, RCT25, and RCT37 are 1.79, 1.77 and 1.76, respectively. The aforesaid compounds having n (ω) values in the range of 1.0 and 2.0 are regarded as active optical materials. The optoelectronic characteristics of RCT12, RCT25, and RCT37 suggest that they have promising potential for use in energy-related applications like solar cells. [ABSTRACT FROM AUTHOR]

This study investigates the structural, optoelectronic, magnetic and thermophysical properties of three newly designed semiconductor pyrochlore oxides, namely RE2Ti2O7 (RE = Er, Eu, Tb), using ab-initio calculations within the density functional theory framework. The values of indirect bandgaps are 3.8, 2.2 and 3.77 eV for the spin up channel of Er2Ti2O7, Eu2Ti2O7, and Tb2Ti2O7, respectively. While the values of indirect bandgaps for the spin down channel of Er2Ti2O7, Eu2Ti2O7, and Tb2Ti2O7 are 3.56, 3.65 and 2.1 eV, respectively. The paramagnetic magnetic moments can be inferred by analyzing the distinct band shapes observed in the energy band structures of the studied compounds corresponding to the spin up and spin down states. The magnetic moments of Er2Ti2O7, Eu2Ti2O7, and Tb2Ti2O7 have significant magnitudes, specifically measuring 12.00, 24.51, and 24.00 μ B , respectively. Significant absorption of incident photons by the studied compounds can be noted in near UV region in both spin channels. Low reflectivity (~ 30%) by RE2Ti2O7 (RE = Er, Eu, Tb) is evident from the R (ω) spectra in an energy range of 1.0–10.0 eV. However, these compounds exhibit ~ 50% reflectance of the incident photons in upper UV region (above 10.0 eV). The analysis of the Seebeck coefficient spectra reveals that RE2Ti2O7 (RE = Er, Eu, Tb) exhibits p-type semiconductor behavior, however, Eu2Ti2O7 also shows n-type behavior from 200 to 450 K. The presented thermodynamic characteristics reveal that the pyrochlore oxides RE2Ti2O7 (RE = Er, Eu, Tb) exhibit thermal stability. [ABSTRACT FROM AUTHOR]

First-principles computations have been employed to investigate the structural, electronic, magneto-optical, and elastic features of Half-Heusler compounds Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) by implementing the FP-LAPW technique in the WIEN2K software. The electronic features (DOS and band dispersions) have been explored, considering the tight association between the d/f-states of Ni/Ho/Zr-atoms. The results calculated by GGA + U approximation indicate that Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) exhibit metallic properties. The ε 2 (ω) spectra demonstrate that Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) exhibit substantial photon absorption throughout a wide range of energies (∼1.0 to ∼6.0 eV). These compounds have low reflectivity towards incident photons and reflect around 45% of incident photons throughout the full energy spectrum. Ho1-xZrxNiSb (x = 37.5%) exhibit the highest magnetic moment among Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) due to hybridization of Ho [ 4 f 11 ], Ni [ 3 d 8 ], and Zr [ 4 d 2 ] localized orbitals. These materials have great potential as candidates for future spintronic applications. Moreover, it has been observed that these half-Heusler compounds possess mechanical stability as they satisfy the Born stability criterion. The mechanical features of Ho1-xZrxNiSb (x = 12.5%, 25% & 37.5%) are analyzed using elastic metrics such as Pugh's ratio and Young's modulus. Furthermore, the examination of Pugh's ratio and Cauchy's pressure reveals that these half-Heusler compounds exhibit a brittle nature. [ABSTRACT FROM AUTHOR]

In order to address the energy challenges of the near future, researchers are currently focused on developing environmentally friendly and energy-efficient phosphors for luminescence devices such as light-emitting diodes (LEDs). When it comes to this topic, older lighting devices such as halogen lamps, LCD backlights, incandescent lamps, and fluorescent lamps can be substituted with advanced next-generation lighting technology created with phosphor-transformed white LEDs. We've conducted a detailed analysis of the structural and optoelectronic characteristics of Cs-based phosphors Cs2MF6 (M = C, Ge, Pb, Si) for potential use in photoluminescence as well as photovoltaic applications such as LEDs. Utilizing the GGA scheme allows for an in-depth analysis of exchange and correlation energy potentials within density functional theory (DFT) first-principles calculations. The calculated structural properties reveals that Cs2PbF6 is the most stable compound among Cs2MF6 (M = C, Ge, Pb, Si) as they possess lowest ground state energy. Direct bandgaps of 1.57, 1.459, 1.481, and 1.59 eV are observed with the presence of intermediate bands for Cs2CF6, Cs2GeF6, Cs2PbF6, and Cs2SiF6, respectively. It is established by analyzing plots that the investigated hexafluorides absorb maximum photons in the UV region. Based on the spectra, it is evident that Cs2MF6 (M = C, Ge, Pb, Si) act as weak reflectors of incident photons in the visible and IR regions. However, around 40% of the incoming photons get reflected at various energies by individual compounds. Thermodynamic characteristics of these hexafluorides reveals that they are thermodynamically stable compounds. [ABSTRACT FROM AUTHOR]

Pakistan is the fourth largest yarn producer in the world heavily that relies on cotton crop which receives a substantial 62% of all pesticide applications. The present study was conducted to quantify the levels of pesticides such as bifenthrin, spirotetramat, pyriproxyfen, imidacloprid, and diafenthiuron in soil and plants residue at selected cotton fields of Multan District, Pakistan. In addition to pesticides, the assessment of heavy metal concentration was also conducted in order to determine the overall risks that these compounds to both plants and human population. For this analysis, 20 soil samples and 10 plant samples were collected from 10 selected cotton fields. Pesticides and heavy metals in soil and plant samples were analyzed using high-performance liquid chromatography (HPLC) and Inductively Coupled Plasma-Optical Emission Spectroscopy (ICP-OES), respectively. It was observed that all samples collected from selected fields contained pesticide residue in top soil (0–15 cm). However, no pesticides were detected in the lower soil layer (16–30 cm). In case of heavy metals, the highest concentration of Fe, Pb, and Mn was observed in both soil and plant residue samples. The heavy metals were found in the order of Fe > Mn > Pb > Zn > Cu > Cd in the soil. The total carcinogenic risk values for a few pesticides were found to range from 10−6 to 10−2, indicating that residents of the study area have low to higher chances of developing cancer. A positive correlation was observed among the pesticides (r = 0.18–0.95) as well as in metals related parameters (r = 0.49–0.96), where a weak negative correlation was found among metal to pesticide parameters except Pd where the maximum r value was 0.62. In general, the finding of this study encourages the development and adoption of sustainable agricultural practices that lower the dependence on toxic pesticides and endorse environmentally friendly alternatives. [ABSTRACT FROM AUTHOR]

The role of advanced glycation end products (AGEs) is not limited to diabetes and diabetes-related complications. There are multiple modulators, including the receptor for advanced glycation end products, high mobility group box 1, glyoxalase 1, nuclear factor-kappa B, tumor necrosis factor-α, chronic unpredictable stress, reactive oxygen species, and inflammatory cytokines, which interact with AGE signaling and control diabetes, modulating these interacting modulators. The progression of diabetes, as well as related complications, can be controlled and treated. Natural products rich in bioactive constituents can interact with AGEs and their related mediators through various signaling cascades, thereby controlling and preventing the progression of diabetes. This review provides a deeper assessment of the signaling pathway, interactions between phytochemicals and AGEs, and its mediators, to develop a multifold therapeutic approach to prevent and treat diabetes and its related complications. [ABSTRACT FROM AUTHOR]

The properties of La2Sn2O7 have been studied by employing density functional theory with the GGA-PBE exchange-correlation functional. This research mainly focused on the essential physical characteristics of the La2Sn2O7 under the application of hydrostatic pressure. Our findings indicate that La2Sn2O7 remains in its cubic phase under all the pressures. The bandgap value increases and shifts toward the UV region. The density of states demonstrates the PDOS and TDOS under the variation of different pressures. The optical properties of La2Sn2O7 have been thoroughly studied up to the 40 eV energy range. The La2Sn2O7 absorbs maximum photons in the UV regions. The La2Sn2O7 demonstrates mechanical stability and behaves as ductile material under high applied pressure. The thermodynamic properties demonstrate the phonon band dispersion and phonon DOS under different pressures. As pressure rises, the melting and Debye temperatures rise as well. According to the research, cubic La2Sn2O7 is suitable for photovoltaic applications. [ABSTRACT FROM AUTHOR]