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

Quantum calculations on the most stable structure were carried
out for calculating the electronic properties, energies and the charge
density at the Carbon and Hydrogen atoms by Semi-empirical
method (PM3) of zigzag carbon nano tube CNT (9,0) (SWCNTs), at
the equilibrium geometry depending on the pictures of Zigzag
CNT(9,0) which was found to has D3d symmetry point group by
applying for (Gaussian 2003) program. In this work the results
include calculation the relation for axial bonds length, which are the
vertical C-C bonds (annular bonds) in the rings and bonds length
which are in the outer ring that called the circumferential bonds. Also
include a different kind of vibration modes like breathing, puckering

Electrical Discharge Machining (EDM) is a non-traditional cutting technique for metals removing which is relied upon the basic fact that negligible tool force is produced during the machining process. Also, electrical discharge machining is used in manufacturing very hard materials that are electrically conductive. Regarding the electrical discharge machining procedure, the most significant factor of the cutting parameter is the surface roughness (Ra). Conventional try and error method is time consuming as well as high cost. The purpose of the present research is to develop a mathematical model using response graph modeling (RGM). The impact of various parameters such as (current, pulsation on time and pulsation off time) are studied on

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

To verify the influence of magnetic flux on the characteristics of SAE 10W-30 gasoline engine oil when the engine oil is exposed to different magnetic fluxes 0, 6, 9, and 13 Volt. The following oil characteristics were measured: viscosity at 40 and 100 °C, and total acid number (TAN) mg KOH/g. The research was carried out in a completely randomized design with three replications for each treatment under the 5% probability level to compare the means of the treatments. The results of the experiment showed that there were significant differences in the studied properties when the engine oil was exposed to the above magnetic fluxes and, inversely, especially the magnetic flux of 13 Volt, which led to a decrease in the viscosity of the oils at

In this study, an easy, low-cost, green, and environmentally
friendlier reagents have been used to prepare CdS QDs, in chemical
reaction method by mixed different ratio of CdO and sulfur in
paraffin liquid as solvent and oleic acid as the reacting media in
different concentration to get the optimum condition of the reaction
to formation CdS QDs. The results give an indication that the
behavior is at small concentration of 4ml of the oleic acid is best
concentration which give CdS QDs of small about to 9.23 nm with
nano fiber configuration.