Through Monte Carlo simulations based on the Blume-Emery-Griffiths model applied to dice and Lieb lattice configurations, this study investigated the influence of exchange interactions and the crystal field on the blocking temperature. The analysis emphasized the critical role of lattice geometry in determining magnetic stability and highlighted the sensitivity of the blocking temperature to variations in microscopic parameters. Furthermore, the emergence of complex magnetic behaviors under strong anisotropic fields underscored the intricate interplay between thermal fluctuations and spin interactions. These findings demonstrate that both the arrangement of the lattice and the nature of the underlying interactions are key factors in tailoring the magnetic properties of nanostructured materials.

In this paper, Monte Carlo calculations with the Blume-Capel model are used to investigate the magnetic properties of a butterfly graphene nanostructure. A particular emphasis is placed on the formation of magnetization plateaus influenced by exchange fields, anisotropy, and temperature. The stability of a discrete magnetic state influenced by lattice structure as well as competition between different lattice parameters is considered. It should be noted that this paper offers general guidance on magnetization plateaus in graphene nanostructures with potential applications at the nano scale.

This study utilizes Monte Carlo simulations to investigate the magnetic behavior of a bilayer nanostructure inspired by Bi-MXene. We observed a reentrant-like magnetization behavior, characterized by a sign reversal of the total magnetization at low temperature, induced by the reorientation of the sublattice spins. Quantitative analysis reveals that for a crystal field D=-1, the system exhibits a total magnetization Mtot=1.25 at very low temperatures, with a blocking temperature (TB) of approximately 10.28. We demonstrate that this phenomenon is highly controllable; increasing the crystal field to D=-3 suppresses reentrant-like behavior, while increasing the intra-layer coupling from J1=-1 to J1=-3 significantly shifts the TB from 9.88 to 18.94. Furthermore, the application of an external magnetic field (H >= 1) effectively stabilizes the spin alignment and suppresses this reentrant-like behavior. These quantitative results provide fundamental insights into complex magnetic phenomena by elucidating the delicate energy balance between sublattice anisotropy and exchange interactions, highlighting the potential of these nanostructures for advanced applications in magnetic memories, spintronics and sensors.

This paper provides a theoretical analysis of the structure, electronic structure, optical, and thermoelectric properties of the tetragonal CsCd4As3 using first-principle calculations based on density functional theory. The stability of CsCd4As3 is validated through phonon dispersions. The electronic structure calculation shows that there exists a direct bandgap of 1.120 eV in CsCd4As3, indicating its promising potential in optoelectronics. In the analysis of optical properties, it is seen that this material exhibits absorption over visible to near-infrared wavelengths. The calculation of thermoelectric transport properties within the framework of Boltzmann transport shows that a ZT value of 0.74 is achievable under high temperature conditions. Although the above results suggest multifunctionality in CsCd4As3, further studies such as those related to transport properties and defects are necessary.

Although numerous newly developed materials and molecules have demonstrated promising antibacterial properties, there remains significant interest in strategies to further enhance the antimicrobial performance of existing compounds. Therefore, 6-methylcoumarin (MC) was selected as a model compound to explore the enhancement of its antibacterial potential through an innovative and straightforward treatment approach. The present study investigates the potential of acoustic shock-wave engineering for the molecule, MC. Controlled shock treatments of 100, 200, and 300 cycles were applied to MC using a semi-automatic Reddy tube system, and DRS, FT-IR, 1H and 13C NMR spectroscopy, FE-SEM, and XRD analysis thoroughly characterized the resulting materials. Spectroscopic results confirmed that the molecular structure of MC remained unchanged after all shock exposures, indicating that the acoustic shock wave treatment did not induce chemical modifications. However, FE-SEM observations revealed slight alterations in surface morphology, suggesting that the shock waves affected the material's physical properties. Antibacterial assays demonstrated that the sample subjected to 300 shock cycles exhibited noticeably enhanced antibacterial activity compared to the untreated and lower-cycle samples. These findings demonstrate that acoustic shock engineering can effectively tune the surface properties of MC, thereby enhancing its antibacterial efficacy without altering its chemical structure, and offer a simple and environmentally friendly approach to developing more active antibacterial agents.

Ab-initio and device-scale simulations show that NaSiI3 is a thermodynamically stable, lead-free cubic halide perovskite with an optimized lattice constant of 5.75 Å, a negative formation energy, and a Goldschmidt tolerance factor of 0.98. Ab-initio molecular dynamics confirm thermal stability at 300 K and 400 K over 7 ps, and the elastic constants satisfy the Born stability criteria with the Pugh ratio, Poisson's ratio, and a negative Cauchy pressure indicate intrinsically brittle behavior with ionic-covalent bonding. Hybrid HSE calculations reveal a direct band gap of 1.56 eV with strong visible-light absorption, while Tauc-plot analysis gives an optical gap of 1.81 eV. The computed band edges straddle the water redox potentials over pH 0-8, yielding a theoretical solar-to-hydrogen conversion efficiency of 17.14%. Device-level SCAPS-1D simulations of an ITO/WS2/NaSiI3/CuSCN/Au cell, optimized over absorber thickness (0.1-1.0 μm), acceptor doping density (1015-1018 cm−3), and bulk/interfacial defect density, identify a best-performing configuration with a 1.0 μm-thick NaSiI3 layer, an acceptor doping density of 1018 cm−3, and bulk/interfacial defect densities of 1015 cm−3 and 1010 cm−2, respectively, delivering a power conversion efficiency of 26.59% (VOC = 1.21 V, JSC = 24.95 mA cm−2, FF = 87.95%) about 86% of the Shockley-Queisser limit for this band gap. These results establish NaSiI3 as a stable, lead-free halide perovskite with dual promise for photovoltaic and photocatalytic solar energy conversion.

Half-Heusler materials have been found to possess significant multifunctional properties that make them suitable candidates for spintronic and energy conversion technologies. The structural, electronic, magnetic, optical, phonon transport, and thermoelectric properties, were explored for the half-Heusler alloy material CoVSe. Among the considered atomic arrangements, the ferromagnetic Type-2 configuration is energetically preferred, with a formation energy of -0.41 eV/atom. Convex-hull analysis places CoVSe 0.041 eV/atom above the hull, indicating slight thermodynamic metastability, while phonon calculations and ab-initio molecular dynamics support its dynamical and thermal stability up to 500 K. Within GGA+U, CoVSe exhibits near-half-metallic ferromagnetism with a total magnetic moment of 1.99 μB and a spin polarization of ∼98%. This electronic character is qualitatively preserved for U values of 3-6 eV, while SOC induces only minor changes. Anharmonic phonon calculations yield a lattice thermal conductivity of 2.67 Wm-1K-1 at 300 K. Notably, the spin thermoelectric response reaches ZTsp ≈ 0.71 near μ = -1 eV, substantially exceeding ZTch in the same region. These results indicate that CoVSe warrants further investigation as a spin-dependent thermoelectric and spin-caloritronic material.

Micronutrient deficiencies and low nutrient-use efficiency remain critical constraints to sustainable crop production. This study tested the hypothesis that Zn- and Cu-doped MnFe2O4 spinel ferrite nanoparticles can function as an efficient multinutrient nanofertilizer to enhance fenugreek (Trigonella foenum-graecum L.) growth and physiological performance. Zn- and Cu-doped MnFe2O4 nanoparticles were synthesized via a sol-gel method and characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDS). The nanoparticles exhibited a cubic spinel structure with an average crystallite size of 27 nm and uniform incorporation of Zn and Cu within the MnFe2O4 lattice. Foliar application at different concentrations (100-500 mg/L) significantly improved seed germination, seed vigor, plant height, leaf number, stem thickness, biomass accumulation, and chlorophyll content compared with the untreated control. The 300 mg/L treatment consistently produced the greatest improvements, increasing plant height, biomass, and total chlorophyll content by more than 25-40% relative to control plants. Higher concentrations of T5 resulted in diminished benefits, indicating a concentration-dependent response. These findings demonstrate that Zn- and Cu-doped MnFe2O4 nanofertilizer provides a balanced and bioavailable source of essential micronutrients, offering a promising nano-enabled strategy for improving nutrient use efficiency and sustainable fenugreek production.

The behavior of magnetization plateaus in the monolayer ovalene-like nanoisland is examined at extremely low temperatures using Monte Carlo simulations based on the Blume-Capel model. In this study, we examine how crystalline field and strong ferrimagnetic coupling control the magnetization plateaus. On the other hand, the results derived here are consistent with theoretical predictions and can serve as a basis for future experimental investigations. The presence of multiple magnetization plateaus suggests that the investigated nanoisland can support more than two stable magnetic states, highlighting its potential for multistate magnetic information storage. This multilevel magnetic response makes the system a promising candidate for future investigations toward multistate memory devices and advanced spintronic applications. However, further studies on thermal stability, switching dynamics, and device-level performance are required to assess its practical applicability.

The polycrystalline sample of YbPO4 was synthesized using a conventional solid-state reaction technique. Rietveld refinement of X-ray diffraction data confirms that the compound crystallizes in a single-phase tetragonal structure (xenotime-type, space group I41/amd). Microstructural analysis reveals micrometric grains ([Formula: see text]m) composed of nanometric subdomains ([Formula: see text] nm), indicating a hierarchical grain structure. Magnetic measurements indicate predominant antiferromagnetic interactions, as evidenced by a negative Curie–Weiss temperature ([Formula: see text][Formula: see text]K). The magnetocaloric properties were investigated over an applied magnetic field range of 0–50[Formula: see text]kOe. A significant magnetic entropy change is observed, reaching (–[Formula: see text] at 2[Formula: see text]K. The relative cooling power (RCP) is estimated to be approximately [Formula: see text]. The adiabatic temperature change ([Formula: see text], derived from heat capacity and magnetic entropy data, reaches maximum values of 4.6 K for [Formula: see text][Formula: see text]kOe and 11.9[Formula: see text]K for [Formula: see text][Formula: see text]kOe at approximately 2[Formula: see text]K. The continuous magnetic response and absence of thermal hysteresis suggest a second-order magnetic transition occurring below the investigated temperature range. These results indicate that YbPO 4 exhibits a measurable cryogenic magnetocaloric response, providing useful insights into low-temperature magnetocaloric behavior in rare-earth phosphates.

Hepatic cancer remains one of the most difficult conditions to cure, particularly when it comes to detecting and eliminating malignant metastases. To overcome hepatic cancer, various strategies have been implemented in respect to targetability and safety concern. In this study, the anticancer agent quercetin (QU) was effectively encapsulated with biocompatible polymer chitosan (CS)-hyaluronic acid (HA) to improve its poor water solubility as well as dual targetability. The resulting QU-loaded nanoparticles (QU-NPs) were formulated using CS, and HA were employed as a capping and targeting agent, and lactoferrin was added to improve drug bioavailability and targetability as well. The synthesized NPs were characterized using zeta potential analysis, particle size analysis, HR-TEM spectroscopy. The in vitro safety of QCHL-NPs was confirmed through toxicity assays on HepG2 cells. In vitro cytotoxicity data showed that QCHL-NPs required significantly lower concentrations than free QU to achieve significant inhibition 50

This work examines the structural, mechanical, electronic, magnetic, optical, and thermodynamic properties of CoCrTe and NiVTe half-Heusler alloys. Stability analysis identifies the beta-configuration (X at 4c, Y at 4a, and Z at 4b) as the most favorable structure. Both compounds are thermodynamically stable, as confirmed by negative formation energies and convex hull analysis. Their mechanical and dynamical stability is further verified through elastic constants and phonon spectra. Electronic structure and magnetic properties are investigated using the GGA-PBE and meta-GGA-SCAN functionals to better describe the strongly correlated 3d states. The results reveal that both CoCrTe and NiVTe are ferromagnetic half-metals with a total magnetic moment of 3 mu B, consistent with the Slater-Pauling rule, highlighting their potential for spintronic applications. Optical calculations indicate promising performance in infrared and ultraviolet optoelectronic devices. Finally, thermodynamic analysis demonstrates that both alloys possess excellent thermal stability.

The ab initio study on the cubic phase compound Be4TeO7 here indicates stability in structure and a wide direct band gap of 3.45 eV, suitable for transparent or insulator use. It shows very high mechanical stiffness and elastic anisotropy, along with optical behavior that agrees well with its semiconducting nature. Thermoelectric calculations offer p-type character with a moderate ZT value of ∼0.77 at 400-500 K. We introduce Be4TeO7 as a promising multifunctional material applicable to possible uses in optoelectronics, thermal management, and sensing.

Monte Carlo simulations using the BEG model study magnetic hardness in zigzag graphene nanostructures with different edges under varying interactions, crystal field, and temperature. The results of this study show that both bilinear and biquadratic interaction enhance magnetic hardness, whereas temperature has a negative effect on magnetic hardness and results in a magnetically soft state. The effect of crystal field anisotropy is complex and increases magnetic hardness up to a certain limit, after which it severely disrupts spin alignment. The results demonstrate that the cape, cove, and periodic edge configurations are more magnetic hard compared to the beard structure, which indicates the significance of edge connectivity. Such results stress the significance of edge engineering for the purpose of using graphene in the context of magnetic storage at the nanoscale.

Lead-based halide perovskites, despite their remarkable optoelectronic properties, suffer from significant drawbacks, including toxicity and environmental instability, which hinder large-scale deployment in clean energy technologies. To address these concerns, lead-free halide perovskites have emerged as sustainable alternatives, offering comparable performance with reduced ecological and health risks. In this work, we present a comprehensive investigation into the structural, electronic, elastic, optical, and photocatalytic properties of the lead-free halide perovskites KSiI3 and RbSiI3. The formability and mechanical stability of both compounds were confirmed via tolerance factor and elastic constants, while the AIMD simulations confirms the thermal stability of both materials at 300 K. HSE functional was used to accurately capture their electronic and optical characteristics. It is found that KSiI3 and RbSiI3 are direct band-gap semiconductors (1.44 eV, 1.47 eV), highlighting their potential for photovoltaic applications. Furthermore, the photocatalytic behavior was examined, highlighting the influence of pH on the valence and conduction band edges, confirming that both materials meet the energetic requirements for water-splitting reactions, thereby demonstrating their suitability for photocatalytic hydrogen production.

In this study, we present a comprehensive first-principles investigation of the structural, electronic, and optical properties of the perovskite CaWN3, with a focus on its potential applications in photovoltaics and photocatalysis. Thermodynamic stability is confirmed by a negative formation energy and a favorable position on the Ca–W–N ternary convex hull, indicating robustness against competing phases. Mechanical and dynamical stability are further validated by elastic constant calculations and phonon dispersion curves free of imaginary frequencies. The electronic structure, evaluated using both GGA-PBE and HSE06 functionals, reveals the semiconducting nature of CaWN3, with band gaps of 1.44 eV and 2.04 eV, respectively. Optical property analysis shows strong absorption and low reflectivity in the visible and ultraviolet regions, highlighting its efficient light-harvesting capability. Moreover, band edge alignment with respect to water redox potentials indicates that CaWN3 possesses sufficient oxidation and reduction power to drive overall water splitting under acidic to near-neutral conditions (pH 0–6). These results identify CaWN3 as a dynamically stable, visible-light-responsive nitride perovskite with strong potential for solar energy conversion and photocatalytic hydrogen production.

The current work presents the formation of magnetization plateaus in a combination of Kagome and Graphene nanostructures employing Monte Carlo simulation with the Blume-Capel model. As we combine the high coordination Kagome structure with the graphene-type lattice, we emphasize that geometric frustration arising from the Kagome topology, together with sub-lattice interactions, plays a crucial role in determining the magnetic energy profile. The calculation shows an elaborate collection of quantized plateaus in each sub-lattice (S = 1, σ = 7/2) and the entire system, producing six equilibrium fractional plateaus of ±2.25, ±1.25, ±0.75, and ± 0.25. Interestingly, we found that the crystal-field anisotropy parameter |d | leads to a substantial asymmetry effect on the critical and saturation fields and acts as a “tuning knob” for plateau width. On the other hand, the exchange coupling (jσσ, jSσ) is primarily responsible for sustaining the spin-gap regime. In thermal studies, we observed that such quantized phases are only stable below ultralow temperature levels (t = 0.01). At higher temperatures, thermal fluctuations hinder spin ordering and destroy the quantized magnetization states. Thus, the current work suggests a theoretical foundation for designing multi-valued logic gate and multi-state magnetic memory, which offer many merits compared to their binary counterparts.

We systematically investigate the structural, electronic, magnetic, optical, and spin-dependent thermoelectric features of the half-Heusler CoTiTe alloy using first-principles calculations. Structural optimization confirms that the FM-type 2 configuration is the most energetically favorable phase with a negative formation energy of -0.47 eV/atom. Thermodynamic, mechanical, dynamical, and thermal stability are validated through convex hull analysis, elastic constants, phonon dispersion spectra, and AIMD simulations up to 900 K. CoTiTe exhibits high mechanical rigidity combined with ductile behavior. GGA + U calculations confirm half-metallic ferromagnetism (1 μB/f.u.) in accordance with the Slater-Pauling rule, highlighting its potential for spintronic applications. Broadband optical absorption (visible to UV) and high infrared reflectivity demonstrate its potential for spintronics and optoelectronics. Phonon transport is dominated by low-frequency acoustic modes and shows strong temperature-dependent suppression, resulting in low lattice thermal conductivities of 1.76 W/mK at 300 K and 0.587 W/mK at 900 K. Finally, the spin-dependent thermoelectric analysis demonstrates that the spin figure of merit significantly exceeds the charge counterpart, reaching enhanced values at elevated temperatures, thereby positioning CoTiTe as a promising candidate for spin-caloritronics and multifunctional energy applications.

This study investigated the magnetism of nested B40 borospherene with a sigma = 3/2 inner core and S = 1 outer shell coupled via RKKY interaction. Using Monte Carlo simulations, the effects of crystal field (d), external field (h), and non-magnetic borospherene (nmb) on ground-state stability and magnetic behavior were analyzed. RKKY coupling nonlinearly reshaped the (h, d) phase diagrams, expanding intermediate spin regions and destabilizing high-spin phases. The external field transformed first-order transitions into second-order ones, while the outer layer became disordered before the inner layer with increasing temperature. Coercivity depended on nmb at low temperature but diminished at high thermal regimes. These results provide insight into tuning magnetic ground states and thermal stability in complex nanomagnetic systems.