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.
Scleral acrylic resin is widely used to synthesize ocular prosthesis. However, the properties of this material change over time, thus requiring the prosthesis to be refabricated. Many studies were conducted to improve these properties by reinforcing this material with nanoparticles. This study aims to evaluate the effect of silver nanoparticle powder on the mechanical properties (transverse flexural strength, impact strength, shear bond strength, surface microhardness, and surface roughness) of scleral acrylic resin used for ocular prostheses. Two concentrations were selected from the pilot study and evaluated for their effects on scleral acrylic resin properties. According to the pilot study, 0.01 and 0.02wt% AgNPs powder improved
... Show MoreIn this study, the ZnTe thin films were deposited on a glass substrate at a thickness of 400nm using vacuum evaporation technique (2×10-5mbar) at RT. Electrical conductivity and Hall effect measurements have been investigated as a function of variation of the doping ratios (3,5,7%) of the Cu element on the thin ZnTe films. The temperature range of (25-200°C) is to record the electrical conductivity values. The results of the films have two types of transport mechanisms of free carriers with two values of activation energy (Ea1, Ea2), expect 3% Cu. The activation energy (Ea1) increased from 29meV to 157meV before and after doping (Cu at 5%) respectively. The results of Hal
... Show MoreSlurry-infiltrated fibrous concrete (SIFCON) is a special type of concrete that has great strength, as well as high ductility. However, the unit weight is high, which exceeds the unit weight of fiber-reinforced concrete, because of the high fiber content. This research aims to verify the compressive and flexural strength, as well as the density of SIFCON when using two different fibers (steel and polyolefin). Sometimes mono type of fiber steel or polyolefin, sometimes by hybridizing two types of fiber steel + polyplefin. Volume fraction (6% for all species) was used. Hook-end steel fiber and polyolefin fiber are used. With hybridization, a total volume fraction of 6% was used, which
The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct
... Show MoreIn this study, Mn-Ni Ferrite was prepared by using two composites of manganese ferrite ( MnFe2o4 ) and Nicle Ferrite ( NiFe2O4) tested by X-Ray diffraction (XRD) method. The dielectric constant (ðœ€Ì…) and the dielectric loss tangent (ð‘¡ð‘Žð‘› ð›¿) were studied for the ferrite system prepared at different frequencies (100, 200… and 5000 kHz). It was found that the values of (ðœ€Ì…) and (ð‘¡ð‘Žð‘› ð›¿) decrease with the increase of frequencies.
The present research had dealt with preparing bars with the length of about (13 cm) and adiametar of (1.5 cm) of composite materials with metal matrix represented by (Al-Cu-Mg) alloy cast enforced by (ZrO2) particles with chosen weight percentages (1.5, 2.5 ,3.5, 5.5 %). The base cast and the composite materials were prepared by casting method by uses vortex Technique inorder to fix up (ZrO2) particles in homogeneous way on the base cast. In addition to that, two main groups of composite materials were prepared depending on the particles size of (ZrO2) , respectively. &n
... Show MoreThe structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct transition we
... Show MoreWe have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of
... Show MoreQuantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering