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.
Abstract:
The research aims to achieve defining the concept of environmental quality and associated costs. Studying the impact of environmental quality costs on the performance of economic units. Measuring the relationship between environmental quality and environmental performance of the units. Where the research problem is represented in the weak awareness of some economic units of the importance of environmental quality costs and their impact on evaluating environmental performance, and this leads to neglecting environmental considerations and not improving environmental performance effectively, which negatively affects the en
... Show MoreThis work aimed to use effective, low-cost, available, and natural adsorbents like eggshells for removal of hazardous organic dye result from widely number of industries and study the influence of different eggshell particle size (75, 150) Mm. The adsorbent was characterized by SEM, EDX, BET and FTIR . The initial pH of dye solutions varying from 4 to 10 , the initial concentrations of methyl violet (MV) 2B range (20-80) mg/L, dosage range (0.5-10) g, contact time (30-180) min, and particles size of the adsorbent (75, 150) Mm were selected to be studied. Two adsorption isotherms models have been used to fit the experimental data. Langmuir and Freunlich models were found to more represent the experiments with high
... Show MoreZnS thin films were grown onto glass substrates by flash evaporation technique, the effects of ? – rays on the optical constants of ZnS these films were studied. It was found that ? – rays affected all the parameters under investigation.
This paper studies the influence of temperature on the corrosion rate of coated AA6111 aluminum alloy used in vehicle bodies under static and vibration states. The vibration test system was collected laboratory and used for testing of five different types of paints (EASI, Numix, Lesonal, DENSO and Polaron paints) in the 5 % NaCl solution using immersion test method. Lesonal paint provided the best corrosion protection, while DENSO paints show large values of corrosion rate, other coatings exhibit moderate values. Model of paints corrosion was developed to characterize the corrosion processes occur at the surfaces. It is found that corrosion rate obtained at vibration cases is larger than static cases and vibration effect
... Show MoreThe paper presents an investigation to the flutter speed of composite wing for different ply orientation. Structurally the composite wing was idealized as a composite beam load carrying structure. Theodorsen’s expression was used to get the 2- dimension unsteady lifting force and pitching moment in the limit of incompressible flow and subsonic speed which were integrated over the wing span. A free vibration analysis was first carried out to get the natural frequencies and mode shapes .The velocity-damping (V-g) method was used to calculate the flutter speed and the flutter frequency. A wing of unmanned aerial vehicle was manufactured from woven glass and polyester resin where the flutter speed was calculated experimentally by the wind
... Show MoreThe professional skepticism is one of the fundamental concepts necessary for practicing the audit profession, without which the auditor can not reach a reasonable assurance as to the correctness of the evidence and the information obtained by the auditing department. The auditor's possession of the characteristics of professional skepticism and his practice of professional skepticism during the audit process lead to an increase The quality of audit and thus raise the confidence of the financial community in the audit profession again after the exposure of several crises led to the loss of financial society confidence in the audit profession.
The aim of the study is to measure the impact of professional sk
... Show MoreThe present studies are focused on the modification of the properties of epoxy resin with different additives namely aluminum, copper by preparing of composites systems with percentage (20%, 40% and 50%) of the above additives. The experimental results show that the D.C of conductivity on wt% filler content at ( 293-413 ) K electrical conductivity of all above composites increased with temperature for composites with filler contact and find the excellent electrical conductivity of copper and lie between (2.6*10-10 - 2.1*10-10)?.cm . The activation energy of the electrical conductivity is determined and found to decrease with increasing the filler concentration.
Three different distribution modules of silicon solar cells in a panel are used in this study . Each module consists of five identical circular silicon solar cells of radius (5cm) and then the total panel areas are identical. The five solar cells are arranged in the panel in different shapes: circular, triangular and rectangular .The efficiency for these three panel distribution are measured indoor and outdoor. The results show that the efficiency is a function of the cells distribution.
The two-dimensional transient heat conduction through a thermal insulation of temperature dependent thermal properties is investigated numerically using the FVM. It is assumed that this insulating material is initially at a uniform temperature. Then, it is suddenly subjected at its inner surface with a step change in temperature and subjected at its outer surface with a natural convection boundary condition associated with a periodic change in ambient temperature and heat flux of solar radiation. Two thermal insulation materials were selected. The fully implicit time scheme is selected to represent the time discretization. The arithmetic mean thermal conductivity is chosen to be the value of the approximated thermal conductivity at the i
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