This contribution investigates structural, electronic, and optical properties of cubic barium titanate (BaTiO3) perovskites using first-principles calculations of density functional theory (DFT). Generalized gradient approximations (GGA) alongside with PW91 functional have been implemented for the exchange–correlation potential. The obtained results display that BaTiO3 exhibits a band gap of 3.21 eV which agrees well with the previously experimental and theoretical literature. Interestingly, our results explore that when replacing Pd atom with Ba and Ti atoms at 0.125 content a clear decrease in the electronic band gap of 1.052 and 1.090 eV located within the visible range of electromagnetic wavelengths (EMW). Optical parameters such as absorption, reflectivity, the real and imaginary components of the dielectric function, Loss function, reflective index, extinction coefficient were calculated. Thus, the current findings reveal that Pd–BaTiO3 is a promising composition to be synthesised experimentally for various optoelectronic applications. The predicted negative formation energies values of the inspected structures are indicating to exothermic formation process of such materials and more interestingly indicating also to the stability and possibility of synthesizing such materials experimentally.
A novel ligand, (E)-5-((2-hydroxy-4,6-dimethylphenyl)diazenyl)-2,3-dihydrophthalazine-1,4- dione, was synthesized through the reaction of 3,5-dimethylphenol with the diazonium salt of 5-amino-2,3-dihydrophthalazine-1,4-dione. The ligand underwent characterization through the utilization of diverse spectroscopic methods, including UV-Vis, FT-IR, 13C, and 1H-NMR, alongside Mass spectroscopy and micro elemental analysis (Carbon, Hydrogen, Nitrogen, and Oxygen). Metal chelates of transition metals were prepared and analyzed using elemental analysis, mass spectra, atomic absorption, UV-Vis, FT-IR spectral analysis, as well as conductivity and magnetic measurements. The investigation into the compounds’ nature was conducted by utilizing mole r
... Show MoreBackground: Tooth decay is still one of most common diseases of childhood, child’s primary teeth are important even though they aretemporary. This study was conducted to assess the physiochemical characteristic of saliva among caries experience preschool children and compared them with caries free matching in age and gender. Then an evaluation was done about these salivary characteristics to dental caries and evaluated the relation of body mass index to dental caries and to salivary variables. Materials and method: After examination 360 children aged 4-5 years of both gender. Caries-experiences was recorded according to dmfs index by (World Health Organization criteria 1987) during pilot study children with caries experience was di
... Show MoreThe food web is a crucial conceptual tool for understanding the dynamics of energy transfer in an ecosystem, as well as the feeding relationships among species within a community. It also reveals species interactions and community structure. As a result, an ecological food web system with two predators competing for prey while experiencing fear was developed and studied. The properties of the solution of the system were determined, and all potential equilibrium points were identified. The dynamic behavior in their immediate surroundings was examined both locally and globally. The system’s persistence demands were calculated, and all conceivable forms of local bifurcations were investigated. With the aid of MATLAB, a numerical simu
... Show MoreMany designs have been suggested for unipolar magnetic lenses based on changing the width of the inner bore and fixing the other geometrical parameters of the lens to improve the performance of unipolar magnetic lenses. The investigation of a study of each design included the calculation of its axial magnetic field the magnetization of the lens in addition to the magnetic flux density using the Finite Element Method (FEM) the Magnetic Electron Lenses Operation (MELOP) program version 1 at three different values of current density (6,4,2 A/mm2). As a result, the clearest values and behaviors were obtained at current density (2 A/mm2). it was found that the best magnetizing properties, the high
... Show MoreThis research aims to study the effect of microwave furnace heat on the mechanical properties and fatigue life of aluminum alloy (AA 2024-T3). Four conditions were used inside microwave furnace (specimens subjected to heat as dry for 30 and 60min. and specimens subjected to heat as wet (water) for 30 and 60 min.), and compared all results with original alloy (AA 2024-T3). Tensile, fatigue, hardness and surface roughness tests were used in this investigation. It is found that hardness of dry conditions is higher than wet conditions and it increases with increasing of time duration inside microwave furnace for dry and wet conditions. Also, tensile strength has the same behavior of hardness, but it increases with decreasing
... Show MoreThe aim of the present research is concerned with study the effect of UV radiation on the optical properties at wavelengths 254, 365 nm of pure PC and anthracene doping PC films prepared using the cast method for different doping ratio 10-60 mL. Films of pure PC and anthracene doping PC were aged under UV radiation for periods of up to 360 h. It found that the effect of UV radiation at wavelength 254 nm on the optical properties is great than the effect of UV radiation at wavelength 365 nm. Also, it found that the optical energy gap of pure PC and anthracene doping PC films is stable against radiation.
The nonlinear optical properties response of nematic liquid crystal (6CHBT) and the impact of doping with two kinds of nanoparticles; Fe3O4 magnetic nanoparticles and SbSI ferroelectric nanoparticles have been studied using the non-linear dynamic method through z-scan measurement technique. This was achieved utilizing CW He-Ne laser. The pure LC and magnetic LC nanoparticle composite samples had a maximum absorption while the ferroelectric LC nanoparticle composite had a minimum absorption of the incident light. The nonlinear refractive index was positive for the pure LC and the rod-like ferronematic LC composite samples, while it was negative for the ferroelectric LC composite. The studying of the nonlinear optical
... Show MoreVitrifications process one of the important methods to immobilize nuclear waste. In this research nuclear waste (Strontium Oxides) with molecular weight (5%) was immobilized by vitrification methods in two types of borosilicate glass (c-type) which are glass and glass-ceramics. To investigate the physical, chemical and mechanical properties of glass and glass-ceramic after immobilize nuclear waste these samples irradiated by gamma ray radiation. Co-60 was used as gamma a irradiation with dose rate 0.38 kGy/hr for different period of time. It’s found that gamma radiation affected the glass and glass-ceramic properties. From phase analysis by the x-ray diffraction for glass-ceramic samples proved that at doses 343kGy change the cry
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