Rosemary extract produced nanoscale magnesium oxide (MgO) using a green synthesis methodology, specifically a chemical co-precipitation process. This work investigates the effects of nanoscale MgO on Swiss mice. Fourier transform infrared (FTIR) and scanning electron microscopy (SEM) are used to characterize the synthesized material. Nano-MgO is administered orally to mice, and then the liver and kidney tissues are examined histologically to evaluate its biological effects. The results demonstrated the remarkable biological activity of nanoscale MgO, revealing a clear inhibitory effect on these organs. According to the findings, nanoscale MgO may be useful and suitable for biomedical applications, especially for targeted inhibition in kidney and liver tissues without causing serious toxicity risks.

The search for stable lead-free perovskites has gained significant attention as a promising solution to address the toxicity and instability challenges of lead-based counterparts. This investigation comprehensively examines rubidium-based cubic halide perovskites RbNbX3 (X = Cl, Br, I) using first-principles calculations within the density functional theory framework. Through the full-potential linearized augmented-plane-wave (FP-LAPW) method implemented in WIEN2k, we systematically analyze the structural, elastic, mechanical, electronic, magnetic, and thermoelectric properties. Structural optimization via the Birch-Murnaghan equation of state confirms cubic symmetry with lattice parameters of 5.2049 & Aring;, 5. 4918 & Aring; and 5.8665 & Aring; for RbNbX3 (X = Cl, Br, I), respectively, and reveals a stable ferromagnetic ground state. Electronic structure calculations using the modified Becke-Johnson (mBJ) potential demonstrate semiconducting behavior with indirect band gaps of 1.023 eV (Cl), 0.866 eV (Br), and 0.710 eV (I), accompanied by a consistent total magnetic moment of similar to 3 mu B predominantly originating from Nb-4d orbitals. Densities of states are calculated to predict the interaction of orbitals of distinct atoms in the compounds. Mechanical stability is confirmed through elastic constant analysis, with RbNbCl3 and RbNbBr3 exhibiting brittle characteristics while RbNbI3 shows ductile behavior based on Pugh's ratio evaluation. Thermoelectric analysis confirms that RbNbX3 perovskites exhibit excellent potential for energy conversion applications, demonstrating peak ZT values of 0.99 (100K) for RbNbI3, 0.86 (500 K) for RbNbBr3, and 0.8 (900 K) for RbNbCl3. These high figures of merit arise from their superior Seebeck coefficients (up to 2917 mu V/K) and low thermal conductivity. All these findings establish RbNbX3 perovskites as promising candidates for spintronic and other advanced energy technologies, all within an environmentally friendly framework.

The wastewater contains several chemicals, organic and inorganic molecules, among themolecules, 2.4.6-trichlorophenol, which is a source of contamination. The main aim of this work is to distinguish the process of 2.4.6-trichlorophenol retention with montmorillonite using QM: MM-ONIOM approach and applying local and global reactivity parametersthatare an excellent key for identifying adsorption sites. A weak hydrogen bond between the hydroxyl proton of 2,4,6-trichlorophenol molecule and oxygen atom on the montmorillonite surface, with a specific distance, Hb = 2.66 & Aring; using M06-2X functional) has proved the physical adsorption. Thermochemical analysis reveals the exothermic nature of adsorption process. Negative Delta H values signify heat release and negative Delta G values indicating spontaneity under standard conditions.Theobtained results have proved an agreement with other experimental and theoretical data.

The structural, elastic, electronic properties, thermal properties and magnetic hyperfine field and thermoelectric response of Laves phase PrFe2 and PrRu2 compounds are researched by using density functional theory via fullpotential linear augmented plane waves (FP-LAPW) method within the local orbitals joining the generalized gradient approximation (GGA-PBESol) of exchange-correlation functional as applied in WIEN2k software package. Additionally, the semi-classical Boltzmann theory is utilized to investigate the stress behavior and superconductors applications on magnetic moments of each atom from 0 to 25 GPa for both materials are researched. The GGA-PBESol+U approximation is employed to address the f states of Pr atoms and d states of Fe and Ru atoms. The geometrical analysis of structural parameters is applied. The structural parameters calculated by two approximations are in a good agreement with other results. The calculated elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities and Debye temperature are investigated. The thermodynamic properties are calculated by a semi-harmonic Debye model in the pressure range, 0-25 GPa and temperature, 0-1000 K. The partial and total density of states (DOS) are investigated for PrFe2 and PrRu2 compounds. The partial DOS illustrates a hybridized strong at Fermi level. While, the hyperfine magnetic field is determined using two GGA-PBESol and GGA-PBESol+U approximations. Both PrFe2 and PrRu2 have superconducting critical temperatures; 550 K and 580 K, respectively. The comprehensive experimental characterization of PrRu2 is still absent in the literature and superconducting critical-temperature values are favorable with a similar experimental value; 530 K for PrFe2.

ABSTRACT The structural, electrical, magnetic, and elastic characteristics of the Mn2OsSn full-Heusler compound have all been studied using the full potential linearised augmented plane (FP-LAPW) method. The study's exchange and correlation potentials are calculated using the generalised gradient approach (GGA) developed by Burke, Perdew, and Ernzerhof; the GGA with the Tran-Blaha-modified Becke–Johnson approximations; and the GGA with the correlated Hubbard parameter (GGA +U). Our calculations show that the formation energy of the compound is negative for the two-type structure, which means the crystal may persist indefinitely. Our chemical has a convex hull distance at 0 K for cubic regular and inverse-type structures, indicating that it will likely be synthesised via equilibrium processing. The electronic band structures, densities of states, and 100 spin-polarisation at the Fermi level in the typical cubic AlCu2Mn-type structure show Mn2OsSn in its complete Heusler ferromagnetic state has a half-metallic feature with an indirect band gap in the minority spin. Alternatively, in the CuHg2Ti-type ferromagnetic state, with its inverse cubic structure, this material exhibits metallic ferromagnetic behaviour with a polarisation of 96,325. The half metallicity of the AlCu2Mn-type combination is preserved at 1 GPa of hydrostatic pressure. Thus, Mn2OsSn, with the appropriate correction option for the Hubbard-Coulomb parameter U, will be a promising contender for spintronic applications.

Density functional theory (DFT) within the full-potential linearized augmented plane waves (FP-LAPW) method have been employed to investigate the structural, electronic and magnetic properties of a new half-Heusler SiRbCa alloy in its three crystalline phases (α, β and γ) using two alternative approximations; GGA-PBE and mBJ-GGA-PBE that account for spin polarization. For the three phases α, β and γ of half-Heusler SiRbCa alloy, we have observed that the ferromagnetic phase is energetically beneficial relative to the magnetic phase, which is most stable for the three phases. Band structure and density of state calculations using GGA-PBE and mBJ-GGA-PBE are illustrated, the half-Heusler SiRbCa alloy behaves as a semiconductor for the majority of its spins and metal for the minority of its spins, giving a unique half-metallic nature. This approximation maintains the properties of having a direct fundamental gap of X → X.

The total mass attenuation coefficient of trichloride gadolinium has been investigated utilizing Geant4 compared with WinXCom simulation data at energies; 1-10 MeV. The simulated results are used to calculate the total cross section, atomic and electronic cross sections. The aim of this work is to characterize new materials and their interactions with radiation in order to be able for using in shielding or detection. The GdCl3 is applied for super-Kamiokande detector of neutrons. From our comparison study, it is found that the mass attenuation coefficient of GdCl3 with those of two detectors of X-ray (Si and CdTe) is very closed. Also, the total mass transfer attenuation coefficient increases as high energies increases at pairs effect production. From our comparison study, we can predict that GdCl3 can be a good detector of X-ray and concluded that this material has shown good interaction with electromagnetic radiations at high energies.

This is to investigate the structural, mechanical, electronic and optical properties of half-Heusler KZnN and KZnP compounds. The ab initio method based on density functional theory is employed. The study of structural properties has allowed us to verify the cubic structure type I that is the most stable among the three possible atomic arrangements for the two half-Heusler compounds. The mechanical stability is checked, since the calculated elastic constants obey the stability criteria of cubic. Our calculations have demonstrated that KZnN is a ductile material that is considerably stiffer than KZnP, which exhibits brittleness. The obtained results for the electronic properties with mBJ-GGA approximation reveal a semiconductor behavior with a band gap along Γ as estimated at 0.3 eV and 0.9 eV for KZnN and KZnP compounds, respectively. In addition, the optical properties have been studied by analyzing the variation of different parameters such as dielectric function, refractive index, reflectivity, absorption coefficient and conductance as a function of photon’s energy for a wide range; 0 - 40 eV. The origin of peaks in the optical spectra is determined in terms of calculated energy band structures. This work has predicted strong absorption in the ultraviolet field.

The structural, elastic, mechanical, magneto-electronic and thermoelectric properties of Cs2AgFeCl6 lead-free halide double perovskite have been extracted and explored by a cohesive analysis using spin-polarized Density Functional Theory (DFT) associated with Boltzmann transport scheme. The exchange-correlation potential is determined through the generalized gradient approximation (GGA) and modified Becke-Johnson (mBJ). It is crystallized into cubic structure of ferromagnetic phase. The lattice parameter is estimated to be close to experimental data. The Cs2AgFeCl6 illustrates p-type ferromagnetic semiconducting properties. The 5 mu B is estimated to have total magnetic moment with a necessary contribution for Fe atoms. The elastic properties prove that Cs2AgFeCl6 is stable and ductile. The thermoelectric properties of Cs2AgFeCl6 utilizing equations of Boltzmann transport through DFT into range, 100-900 K are calculated. The transport properties as figure of merit, power factor, electrical conductivity, electrical thermal conductivity and Seebeck coefficient are combined to evaluate its thermoelectric response. According to our findings, it is demonstrated that Cs2AgFeCl6 is a promising candidate for thermoelectric applications at both high and low temperatures.

A study on the structural, elastic, electronic, and magnetic properties of full-Heusler X2LuSb (X = Mn and Ir) compounds by using the first principle calculations within generalized gradient approximation Perdew, Burke, and Ernzerhof GGA-PBE for electron exchange and correlation is reported. The GGA + U approximation is utilised to determine the effect of the Hubbard correction on the magnetic and electronic properties. According to the results obtained for the structural properties, our compounds are stable in the regular structure and ferromagnetic states. The elastic properties have shown the conformity of elastic constants with the stability criteria and the ductile nature of the compounds. This mechanical stability is preserved over the interval, 0–50 GPa. The using of GGA and GGA + U approximations has shown the effect of Hubbard correction applied to the two atoms Mn and Ir on the variation of their magnetic moment.

The structural, elastic, electronic, and optical properties of half-Heusler CaMgZ (Z = C, Si, Ge, Sn, Pb) compounds are investigated herein. Density functional theory based on the full-potential linearized augmented plane wave method integrated in WIEN2K is used. The PBE generalized gradient approximation (PBE-GGA) is employed for the calculation of various parameters describing the structural and elastic properties. The results of lattice parameters are comparable to other data in the literature. On the other hand, the elastic constants reveal that our five compounds meet the stability criteria. CaMgC has a ductile nature, while CaMgSi, CaMgGe, CaMgSn, and CaMgPb have a brittle nature in the cubic structure type I phase. The modified Becke–Johnson potential proposed by Tran and Blaha (TB-mBJ) is applied to improve the calculations of electronic properties. Our calculations show that the materials have semiconductor behavior, with an indirect bandgap for CaMgC, CaMgSi, CaMgGe, and CaMgSn and a direct bandgap for CaMgPb. The optical investigations reveal strong absorption in the ultraviolet range.

The development of high-performance nano-luminophores based on luminescent nanomaterials, such as Carbon Nanotubes (CNT) and Quantum Dots (QDs), opens the doors for many potential improvements in luminescent systems and notably Optical Wireless Communication (OWC) systems. Other side, Cu2CdSnS4 quaternary alloy nanostructure has attracted attention in solar cell applications owing to the high optical absorption in visible range. This work presents the feasibility of the infrared uplink Visible Light Communication (VLC) system using Near Infrared Light Emitting Diode (NIR-LED) operating at 780 nm. The used NIR-LED-based Cu2CdSnS4 quaternary alloy nanostructure is to investigate the performance of NIR uplink transmission according to Line of Sight (LOS) channel model. In this transmission, the effect of transmitter orientation and transmitted optical power level with respect to Tx-Rx uplink distance are taken into consideration. For this purpose, performance evaluation will be achieved in terms of Bit Error Rate (BER) where we demonstrated satisfactory BER performance (BER >= 10(-9)) over the entire typical room configuration. In addition, an optimal semi-angle interval and optimal Tx power level has been selected. We further investigated the performance improvement by using several transceivers, compared with a single one on the center of the ceiling.

First-principles calculations of structural, elastic, electronic and magnetic properties of full-Heusler Ir2HfB, Ir2HfAl and Ir2HfGa have been realized by full-potential linearized augmented plane wave (FP-LAPW) method implemented inWIEN2K code. The Perdew-Burke-Ernzerh of generalized gradient approximation (PBE-GGA) carried out the computation of different parameters to describe elastic and structural properties. The calculation of structural properties revealed that the three alloys are stable in cubic AlCu2Mn-type structure in ferromagnetic state. The elastic constants calculation shows the three alloys satisfy the stability criteria. Indeed, the calculated spin-polarized electronic band structure and density of states using generalized gradient approximation (GGA) show that Ir2HfZ (Z = B, Al, Ga) alloys have a metallic character. The influence of strong electronic correlation has been considered in GGA+Uand mBJ-GGA+U approximations that allows for improving the width of the band gap. The calculations carried out with GGA+U and mBJ-GGA+U show that Ir2HfAl and Ir2HfGa have a half -metallic behavior; however, Ir2HfB has a near half-metallic character. The calculated magnetic moments of Ir2HfB, Ir2HfAl and Ir2HfGa in a regular cubic structure with GGA+U and mBJ-GGA+U equal 1 mu B. With mBJ- GGA+U, the spin polarization values are 100% for Ir2HfAl, Ir2HfGa and 99.90% for Ir2HfBto be applicable for spintronics.

The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) is employed into density functional theory (DFT) within WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li 2 BeX (X = Si, Ge and Sn) were explored. The exchange and correlation potential are treated by different approximations: the generalized gradient approximation with Perdew–Burke–Ernzerhof scheme (GGA-PBE) and Tran–Blaha modified Becke–Johnson (mBJ-GGA). The results achieved for the electronic properties show that these compounds are semiconductor in nature with an indirect band gap, of values: 0.60 eV, 0.55 eV and 0.24 eV for Li 2 BeSi, Li 2 BeGe and Li 2 BeSn, respectively. In addition, these materials are mechanically stable owing to the fact that the conditions required for this mechanical stability satisfy Born’s criteria, and are of a brittle nature due to the calculated values of the ratios (B/G), on the other hand, these compounds are dynamically stable due to the non-presence of negative frequencies following the detailed study of phonons. These compounds are characterized by a high figure of merit (ZT) (close to unity) and high Seebeck coefficient (S), making them promising candidates for thermoelectric applications.

In this study, we are interested in the calculations of physicochemical properties of a new full-Heusler Mn2IrGe alloy. The calculations are performed by the full-potential linearized augmented plane wave (FP-LAPW) method within the spin density-functional theory. As exchange–correlation potential, the generalized gradient approximation formulated by Perdew, Burke, and Ernzerhof (GGA-PBE) and the modified Becke-Johnson potential (mBJ)-GGA-PBE were used. Our results have shown the structural stability and ductile character for Mn2IrGe in the CuHg2Ti-type structure. The magnetic and electronic properties reveal a half-metallic ferrimagnetic (HM-FIM) behavior of Mn2IrGe at the equilibrium lattice parameter which can be influenced by the variation of hydrostatic pressure. An integer value equal to 3 μB has been recorded for the total magnetic moment, and it is in good agreement with the Slater–Pauling rule. The thermodynamic properties including Debye temperature, heat capacity, and entropy have been estimated with different temperatures and pressures using the Debye quasi-harmonic model. This new full-Heusler can be viewed as a good candidate for spintronics.

Our comparative study is carried out on different structural, elastic, electronic, and optical properties of two new half-Heusler CaCuP and CaAgP compounds by using first-principles calculations based on density functional density. The generalized gradient approximation (GGA) is used for studying exchange and correlation effects. The mBJ-GGA approximation is also employed to give a better approximation of the energy bandgap for the two CaCuP and CaAgP compounds. Our two compounds are more stable in cubic structure type I structure and the lattices parameters obtained in good agreement with other available data. The two compounds are mechanically stable; the calculated elastic constants strictly obey the stability criteria with brittle behavior, isotropic, and ionic nature in cubic structure type I. The electronic properties have pointed to a semiconductor behavior for the two compounds and have shown a direct gap Γ→Γ equal to 1.785 eV for CaCuP and 1.621 eV for CaAgP with mBJ-GGA approximation. The study of optical properties with mBJ-GGA approximation as a function of photons energy for a wide range between 0 and 27 eV reveals that the two half-Heusler CaCuP and CaAgP compounds display the maximum reflectivity and absorption in the ultra violet range.

The study of the structural, electronic, thermodynamic, elastic and magnetic properties of rare-earth based full Heusler alloys Mn(2)LuZ (Z = B, Al, Ga and In) have been carried out using the full-potential linearized muffin-tin orbital method (FP-LMTO), within density functional theory (DFT) and generalized gradient approximation (GGA) for exchange and correlation energy. The electronic properties studied have shown that the compounds have a metallic behavior. We have also computed the mechanical properties where we found these full Heusler compounds are mechanically stable. Using the quasi-harmonic Debye model, the variations of bulk modulus, thermal expansion coefficient, heat capacities, Debye temperature and Gibbs free energy with pressures covering the 0-40 GPa interval and temperatures ranging from 0 to 1500 K were also investigated and in-depth discussed. The calculated properties represent a solid prediction for the Mn(2)LuZ (Z = B, Al, Ga and In) Heusler compounds and are awaiting for experimental concretization.

This study investigates the structural stability, electronic, elastic, magnetic, thermodynamic, and thermoelectric properties of Ru2MnNb alloy by employing first-principles calculations based on the density functional theory (DFT). Using the generalized gradient approximation (GGA), it is found that the Ru2MnNb alloy is stable in the ferromagnetic (FM) state of Cu2MnAl type structure. The electronic results indicate that Ru2MnNb is a metal and has a conductive character; its magnetic moment is found to be 4.13 (μB). It is also found to be elastically stable and ductile. The thermodynamic properties of Ru2MnNb, such as volume variation (V), compressibility modulus (B), Debye temperature, thermal expansion (흰), specific capacity (Cp), and thermal capacity (Cv), are obtained by quasi-harmonic Debye model. At the end, the dependence of Seebeck coefficient (S), power factor, and figure of merit (ZT) on the Fermi level are investigated.

A series of full-Heusler based on rare earth Ag2YB (Y = Nd, Sm, Gd) are studied by linearized augmented plane waves with total potential (FP-LAPW) method. We have investigated the structural and elastic properties with generalized gradient approximation (GGA) using Perdew–Burke–Ernzehrof parameterization for electron exchange and correlation. We have found that our three compounds are stable in AlCu2Mn-type structure (FM) states that are ductile and anisotropic at equilibrium state. The lattice parameters, elastic constants, and their associated parameters are compared with other available experimental and theoretical results. The electronic and magnetic properties are studied with GGA and GGA + U approximations. Based on the quasi-harmonic Debye model, we have studied the variation of heat capacity and coefficient of thermal expansion as a function of temperature.

Ab initio density functional theory is employed to investigate the structural, elastic, electronic and optical properties of the half-Heusler NaScSi alloy. The lattice constants are very near to the available theoretical data. In addition, besides the GGA approximation, the modified Becke–Johnson exchange potential is also used to improve the direct X→X band gap value. Furthermore, the elastic constants and related elastic moduli confirm its stability and brittle behaviour in the type I structure. The influence of pressure on Cij constants, bulk modulus B, Cauchy pressure, Poisson ratio ν, shear modulus, B/G ratio and anisotropy factor A are analysed. Additionally, the strong absorption is extended between the visible domain and that of the ultraviolet is predicted.