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.
Lithium doped Nickel-Zinc ferrite material with chemical formula Ni0.9−2x Zn0.1LixFe2+xO4, where x is the ratio of lithium ions Li+ (x = 0, 0.01, 0.02, 0.03 and 0.04) prepared by using sol-gel auto combustion technique. X-ray diffraction results showed that the material have pure cubic spinal structure with space group Fd-3m. The experimental values of the lattice constant (aexp) were decreased from 8.39 to 8.35 nm with doped Li ions. It was found that the decreasing of the crystallite size with addition of lithium ions concentration. The radius of tetrahedral (rtet) and octahedral (roct) site were computed from cation distribution. SEM images have been taken to show the morphology of compound. The dielectric parameters [dissipation fa
... Show MoreThe spray quality of two spraying agents with different physical properties was investigated under laboratory conditions to find whether the measurement of deposited drops could be affected by spraying those agents. The first spraying agent Moddus, which is a plant growth regulator, has a surface tension of 28 mN m-1 with almost half the value of the second spraying agent Kelpak (58 mN m-1). A mini boom sprayer containing three flat fan nozzles (XR 11003) was used in the test with three traveling speeds (4.74, 5.42 and 8.13 km. h-1). The test was performed to evaluate the quality of spray drops (spray coverage, spray density and stains diameter) after they were deposited on water sensitive papers (WSP). The results showed a higher ability o
... Show MoreIn this study, pure SnO2 Nanoparticles doped with Cu were synthesized by a chemical precipitation method. Using SnCl2.2H2O, CuCl2.2H2O as raw materials, the materials were annealed at 550°C for 3 hours in order to improve crystallization. The XRD results showed that the samples crystallized in the tetragonal rutile type SnO2 stage. As the average SnO2 crystal size is pure 9nm and varies with the change of Cu doping (0.5%, 1%, 1.5%, 2%, 2.5%, 3%),( 8.35, 8.36, 8.67, 9 ,7, 8.86)nm respectively an increase in crystal size to 2.5% decreases at this rate and that the crystal of SnO2 does not change with the introduction of Cu, and S
... Show MoreThe physical, the thermal and the mechanical properties of Nano-composites, that consisted of Polyprime EP epoxy that reinforced by multi-walled carbon nanotubes (MWCNTs), have been studied. Various loading ratios, 0.1, 0.5, and 1 wt. %of MWCNT shave been infused into epoxy by a magnetic stirrer and then the hardener mixed with the mthat supplied with the epoxy. All sample shave been cutting using CNC machine. Tensile test, three-point bending, hardness tests, lee's disk, differential scanning calorimetry, water absorption and dielectric and electrical conductivity test were utilized on unfilled, MWCNT-filled epoxy to identify the loading effect on the properties of materials. Scanning electron microscopy (SEM) was used to determine the
... Show MoreHydrophobic silica aerogels were successfully preparation by an ambient pressure drying method from sodium silicate (Na2SiO3) with different pH values (5, 6, 7, 8, 9 and 10). In this study, acidic HCl (1M), a basic NH4OH (1M) were selected as a catalyst to perform the surface modification in a TMCS (trimethylchlorosilane) solution. The surface chemical modification of the aerogels was assured by the Fourier transform infrared (FTIR) spectroscopic studies. Other physical properties, such as pore volume and pore size and specific surface area were determined by Brunauer-Emmett- Teller (BET) method. The effect of pH values on the bulk density of aerogel. The sol–gel parameter pH value in the sol, have marked effects on the physical proper
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