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.
It is no secret that the prophets speech is of great importance, as the second source of Islamic legislation after the Holy Quran, and as such we must reserve and verify the authenticity of the novel and the narrators seizure, and all the conditions laid down by the scholars.
The subject of our research here concerns part of this verification, which is the unknown, the subject of the unknown hadith is considered a matter of great interest by the modernists because it relates to the validity of the novel and the narrators, and the methods of the modernists varied in terms of the reasons for this weakness, the fool never entertained them by the reckless narrative.
I chose the subject of my research the types of Mahjail and
... Show MoreThe design, construction and investigation of experimental study of two compound parabolic concentrators (CPCs) with tubular absorber have been presented. The performance of CPCs have been evaluated by using outdoor experimental measurements including the instantaneous thermal efficiency. The two CPCs are tested instantly by holding them on a common structure. Many tests are conducted in the present work by truncating one of them in three different levels. For each truncation the acceptance half angle (θc) was changed. Geometrically, the acceptance half angle for standard CPC is (26o). For the truncation levels for the other CPC 1, 2 and 3 the acceptance half angle were 20o, 26o and 5
... Show MoreA set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreLeishmania is the causative agent of leishmaniasis, a widely distributed disease. Amastigote forms of Leishmania are intracellular and reside within the macrophage of the vertebrate host. Previous studies showed that certain Leishmania species may scavenge host factors for survival, specially sphingolipids, the key element of the eukaryotic membranes. In this study we have investigated the survival of new world L. mexicana amastigotes in murine macrophage cell-line in the presence and absence of foetal bovine serum (FBS). Results showed that there was no significance in the infectivity of amastigotes and also the number of parasite per cell; such findings suggest that L. mexicana amastigotes have its own pathway of sphingolipid intake and c
... Show MoreThe electronic structure of zinc blend indium gallium phosphide In0.5Ga0.5P nanocrystals which have dimension (2-2.8 nm) is investigated using the density functional theory coupled with large unit cell (LUC) for the different size core (8 ,16,54,64) atoms respectively. The investigated properties include total energy, energy gap, conduction band, valence band, cohesive energy, ionicity and density of state etc. as a function of core size and lattice constant. Results show the shape effect of increasing the core size and lattice constant on these electronic properties
The problem of research was the lack of research that dealt with issue of the organizational environment, job design approach that is more suitable for knowledge work, therefore, the research aims to determine the impact of quality of working life and job enrichment on knowledge capital, starting from the hypothesis that there significant impact of quality of working life and job enrichment on knowledge capital, to achieve this goal the researcher from the theoretical literature and related studies conclude to the construction of the scheme shows the hypothetical relationship between the variables, which was adopted quality of working life and job enrichment as independent variable while knowl
... Show MoreThe aim of this paper is to shed the light on the concepts of agency theory by measuring one of the problems that arise from it, which is represented by earnings management (EM) practices. The research problem is demonstrated by the failure of some Iraqi banks and their subsequent placement under the supervision of the Central Bank of Iraq, which was attributed, in part, to the inadequacy of the agency model in protecting stakeholders in shareholding institutions, as well as EM, pushed professional institutions to adopt the corporate governance model as a method to regulate the problem of accounting information asymmetry between the parties to the agency. We are using the Beneish M-score model and the financial analysis equations in
... Show MoreThe study aims to clarify the truth of hearing the dead, and then the statement of the legitimate judgment of the indoctrination, by reference to the evidence contained in that regard, and try to combine and reconcile those evidence, and the study finds that the most correct in the matter of hearing is to say hearing the dead in the will of God and how Almighty teaches , As up to that indoctrination of the dead is permissible, so as to combine evidence.
One of the costliest problems facing the production of hydrocarbons in unconsolidated sandstone reservoirs is the production of sand once hydrocarbon production starts. The sanding start prediction model is very important to decide on sand control in the future, including whether or when sand control should be used. This research developed an easy-to-use Computer program to determine the beginning of sanding sites in the driven area. The model is based on estimating the critical pressure drop that occurs when sand is onset to produced. The outcomes have been drawn as a function of the free sand production with the critical flow rates for reservoir pressure decline. The results show that the pressure drawdown required to
... Show MoreTafsir, ‘interpretation’ is one of the most important sciences the Muslims need. Because Allah, Almighty, revealed the Qur’an to be a way of life for the Muslims in which the healing of what is in the chest, including their goodness and their peasant. Allah says:
“O people, an admonition has indeed come to you from your Lord and a healing for what is in the hearts; and a guidance and a mercy for the believers.”
In order to achieve the goal for which God revealed the Quran must be understood and managed verses:” This is a Book that We have revealed to you abounding in good, that they may ponder over its verses, and that those who have understanding may be mindful.”
The Prophet (PBUH) and his companions understood t