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.
Heterocyclic compounds are employed in many applications, and numerous researchers have created liquid crystals by adding heterocyclic to the structures of these molecules. This work includes the synthesis and characterization of new compounds that contain 5H-thiazolo [4,3-b][1,3,4] thiadiazol united in multiple steps, starting with the synthesis of the aldehyde compound [I] by reaction chloro ethyl acetate with 4-hydroxybenzaldehyde in the presence of ethanol and potassium carbonate, followed by reactions with thiosemicarbazide, mercapto acetic acid in sulphuric acid to produce compound [II] then reflux compound [II] with hydrazine hydrate to product compound [III], after that reaction the later compound with nalkoxybenzaldehyde [IV]n and
... Show MoreSecnidazole was linked with ciprofloxacin as mutual prodrugs to get antibiotics with broader spectrum of activity, improved physicochemical properties and given by single dose to improve patient’s compliance. Furthermore, they provide structural modifications to overcome bacterial adaptation. The structures of the synthesized compounds were confirmed using FT-IR, mass spectrometry, elemental microanalysis (CHNO) and some physiochemical properties. This modification was led to an increase in Log P values for Mutual I (Log P 1.114) and Mutual II (Log P 1.97) compared with its values for Secnidazole (Log P -0.373) and ciprofloxacin (Log P -0.832). The solubility of prodrugs had been determined in different media, Mutual II showed 1
... Show MoreThe effect of micro-and nano silica particles (silica SiO2 (100 μm), Fused silica (12nm)) on some mechanical properties of epoxy resin was investigated (Young's modulus, Flexural strength). The micro-and nano composites were prepared by using three steps process with different volume fraction of micro-and nano particles (1, 2, 3, 4, 5, 7, 10, 15, and 20 vol. %). Flexural strength and Young's modulus of nano composites were increased at low volume fraction (max. enhancement at 4 vol.% ). However at higher volume fraction both Young's modulus and flexural strength decrease. Moreover, above, the mechanical properties are enhanced more than that of neat epoxy resin. The flexural strength decreases with increasing the volume fraction of micr
... Show Moreto study the discribrion and the pollution in the environment in the south of baghdad samples of waste water from industrail units using the mercury in its process also
The sports field is one of the fields that are concerned with the various methods and methods because of their positive impact on the development of actual training, the investment of the exerted effort in time, and through the follow-up of the researcher in the field and academic field, I noticed that there is a weakness in explosive ability, which affects performance and skill level during training and competition Therefore, the researcher decided to prepare maximum physical exertion exercises according to the anaerobic threshold as a principle of development in many physical and skill variables because good physical performance leads to reaching the best achievements and since the skill of shooting by jumping high - either constitutes a
... Show MoreThe process of selection assure the objective of receiving for chosen ones to high levels more than other ways , and the problem of this research came by these inquires (what is the variables of limits we must considered when first preliminaries selections for mini basket ? and what is the proper test that suits this category ? and is there any standards references it can be depend on it ?) also the aims of this research that knowing the limits variables to basketball mini and their tests as a indicators for preliminaries for mini basketball category in ages (9-12) years and specifies standards (modified standards degrees in following method) to tests results to some limits variables for research sample. Also the researchers depends on (16)
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