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 a

Investigation of mesomorphic properties of new 1,3,4-thiadiazolines (which are synthesised via many steps in Scheme 1) was carried out in this study. These compounds are designed to have a heterocyclic unit, a carboxylate linkage group and a polar ether chain at the end of the molecule adjacent to the benzene ring, which enhance the dipolar interactions forces (varied from one to eight carbons) to investigate the association properties of their phases. The structure of the target compounds and the intermediates were confirmed by 1H NMR, 13C NMR, mass and FTIR spectral techniques. Polarised microscopic studies revealed that all the compounds in the series exhibited enantiotropic liquid crystalline properties. This was further confirmed using

Density functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca

The issue of liquidity, profitability, and money employment, and capital fullness is one of the most important issues that gained high consideration by other authors and researchers in their attempts to find out the real relationship and how can balance be achieved, which is the main goal of each deposits.

For the sake of comprising the study variables, the research has formed the problem of the study which refers to the bank capability to enlarge profits without dissipation in liquidity   of the bank which will negatively reflect on the bank's fame as well as the customers' trust. For all these matters, the researcher has proposed a set of aims, the important of which is the estimation of the bank profitability; liquid

Pollution of the aquatic environment and the depletion of the natural resource cause imbalance in the natural balance of the river environment and contributes to the deterioration of life and the killing of living organisms. Most of the old and modern cities and urban centers were set up close to the rivers because water enters the main lifeblood and all its facilities. The proximity of cities to rivers caused environmental problems resulting from the dumping of residues of these cities to a large and continuous, these wastes include all uses of the city (industrial, agricultural, residential and commercial) and others. The accumulation of these wastes inside the rivers water kills life and makes them unsuitable for various uses to bury

In the present study, MIG welding is carried out on low carbon steel type (AISI 1015) by using electrode ER308L of 1.5mm diameter with direct current straight polarity (DCSP). The joint geometry is of a single V-butt joint with one pass welding stroke for different plate thicknesses of 6, 8, and 10 mm. In welding experiments, AISI 1015 plates with dimensions of 200×100mm and edge angle of 60^o from both sides are utilized. In this work, three main parameters related to MIG welding process are investigated, which are welding current, welding speed, heat input and plate thickness, and to achieve that three groups of plates are employed each one consists of three plates. The results indicate that increasing the weld heat input (t

The dose rate for bremsstrahlung radiation from beta particles with energy (1.710) MeV and (2.28) MeV which comes from (32P and 90Y) beta source respectively have been calculated through six materials (polyethylene, wood, aluminum, iron, tungsten and lead) for first shielding material with thickness (x=1) mm which are putting between beta sources and second shield (polyethylene, aluminum and lead) with thickness (1, 2 &4) mm have been calculated. The distance between beta source and second shield is constant (D=1) cm. This dose rate was found by program called Rad Pro Calculator (version 3.26). The results of dose rate of beta particles were plotted as a function to the atomic number (Z) for first shield materials for each

The aim of the present research is concerned with study the effect of UV radiation on the optical properties at wavelengths 254, 365 nm of pure PC and anthracene doping PC films prepared using the cast method for different doping ratio 10-60 mL. Films of pure PC and anthracene doping PC were aged under UV radiation for periods of up to 360 h. It found that the effect of UV radiation at wavelength 254 nm on the optical properties is great than the effect of UV radiation at wavelength 365 nm. Also, it found that the optical energy gap of pure PC and anthracene doping PC films is stable against radiation.

The dose rate for bremsstrahlung radiation from beta particles with energy (1.710) MeV and (2.28) MeV which comes from (32P and 90Y) beta source respectively have been calculated through six materials (polyethylene, wood, aluminum, iron, tungsten and lead) for first shielding material with thickness (x=1) mm which are putting between beta sources and second shield (polyethylene, aluminum and lead) with thickness (1, 2 &4) mm have been calculated. The distance between beta source and second shield is constant (D=1) cm. This dose rate was found by program called Rad Pro Calculator (version 3.26). The results of dose rate of beta particles were plotted as a function to the atomic number (Z) for first shield materials for each

In this study, the Earth's surface was studied in Razzaza Lake for 25 years, using remote sensing methods. Images of the satellites Landsat 5 (TM) and 8 (OLI) were used to study and determine the components of the land cover. The study covered the years 1995-2021 with an interval of 5 years, as this region is uninhabited, so the change in the land cover is slow. The land cover was divided into three main classes and seven subclasses and classified using the maximum likelihood classifier with the help of training sets collected to represent the classes that made up the land cover. The changes detected in the land cover were studied by considering 1995 as a reference year. It was found that there was a significant reduction in the water mass