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.
Allah Almighty has aggrandized the position of orphans and elevated their status in the society and has given the graces for those who sponsor the orphan and care for and protecting them, even those who rub their heads. The divine care is manifested in the verses of the Holy Bible and the Holy Quran. Therefore, the whole world cared for the orphan, and called for the rights of the orphans in the conferences and the channels. But all that was little effort that does not meet what the orphan need and some were only ink on paper that were not applied. All that mentioned above is necessary in dealing with the study (the rights of orphans in the Old Testament and Islam, a Comparative Study). The study was divided into a Preface and four inquirie
... Show MoreThe current study aims to identify the needs in the stories of the Brothers Grimm. The research sample consisted of (3) stories, namely: 1- The story of the Thorn Rose (Sleeping Beauty) 2- The story of Snow White 3- The story of Little Red Riding Hood. The number of pages analyzed reached (15.5) pages, and to achieve the research objectives, Murray's classification of needs was adopted, which contains (36) basic needs that are further divided into (129) sub-needs. The idea was adopted as a unit of analysis and repetition as a unit of enumeration, Reliability was extracted in two ways: 1- Agreement between the researcher and himself over time, where the agreement coefficient reached 97%. The second was agreement between the researcher and tw
... Show MoreThe research aims to find a contemporary model in analyzing the reasons behind the delay of the investment plan projects suffered by the North Oil Company. This model is able to understand the environment surrounding the implementation of projects in the light of the changes facing the company at the present time, which in turn requires the need to identify the most important strengths and weaknesses Internal and external opportunities and threats using the SWOT matrix and identify the appropriate strategic alternative based on clear policy, strategies and programs to address weaknesses and look to the future prospects as the company can be stronger and more flexible environmental changes surrounding the reality of implementation
... Show MoreObjective: This study aimed to assessing new suggested technique of Physical Growth Curves (PGC) charts in
children under two years old of a non-probability sample.
Methodology: A non-probability sample of size (420) children under two years selected from 12 Primary
Health Care Centers in Diyala governorate during the period from 15th Nov. 2010 to 13th Mar. 2011
according to admix of a different properties together in one chart/or growth curve chart included in at least
weight, Height, and Head circumference.
Results: the results showed different properties that can be admix together in one chart/or growth curve
chart included in at least weight, Height, and Head circumference. And to overtake the problem of the norm
Leishmania 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
Nanocomposites of polymer material based on CdS as filler
material and poly methyl methacrylate (PMMA) as host matrix have
been fabricated by chemical spray pyrolysis method on glass
substrate. CdS particles synthesized by co-precipitation route using
cadimium chloride and thioacetamide as starting materials and
ammonium hydroxide as precipitating agent. The structure is
examined by X-ray diffraction (XRD), the resultant film has
amorphous structure. The optical energy gap is found to be (4.5,
4.06) eV before and after CdS addition, respectively. Electrical
activation energy for CdS/PMMA has two regions with values of
0.079 and 0.433 eV.
A 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 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
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