The influence of Cr3+ doping on the ground state properties of SrTiO3 perovskite was evaluated using GGA-PBE approximation. Computational modeling results infered an agreement with the previously published literature. The modification of electronic structure and optical properties due to Cr3+ introducing into SrTiO3 were investigated. Structural parameters assumed that Cr3+ doping alters the electronic structures of SrTiO3 by shifting the conduction band through lower energies for the Sr and Ti sites. Besides, results showed that the band gap was reduced by approximately 50% when presenting one Cr3+ atom into the SrTiO3 system and particularly positioned at Sr sites. Interestingly, substituting Ti site by Cr3+ led to eliminating the band gap indicated a new electrical case of transferring semiconducting material into a conducting material which intern enhance conductivity. Furthermore, it was found that Cr3+ doping either at Sr or Ti positions could effectively develop the SrTiO3 dielectric constant properties. In addition, the absorption spectra was extended to cover the visible light region of the electromagnetic radiation, indicating the capability of this compound in harvesting sunlight for solar cell applications. Consequently, it can be said that Cr3+ is an effective dopant which opening up new prospects for various industrial and technological applications.
Catalytic removal of the S-content from thiophene is a central step in efforts aiming to reduce the environmental burdens of transportation fuels. In this contribution, we investigate the hydrodesulfurization (HDS) mechanisms of thiophene (C4H4S) over γ-Mo2N catalyst by means of density functional theory (DFT) calculations. The thiophene molecule preferentially adsorbs in a flat mode over 3-fold fcc nitrogen hollow sites. The HDS mechanism may potentially proceed either unimolecularly (direct desulfurization) or via H-assisted reactions (hydrogenation). Due to a sizable activation barrier required for the first Csingle bondS bond scission of 54.6 kcal/mol, we predict that the direct desulfurization to contribute rather very insignificant
... Show MoreThe reaction of(2-oxo-2H-chromen-3-Carbonyl chloride)(k1) with hydrazine in boiling ethanol gives the hydrazide(K2).When compound (k2) reacts with various aromatic aldehydes ,the corres ponding Schiff bases(k3–k4) achieve new series of thiazotidines (k5–k6) and azetidinones (k7–k8) obtained from the reactions of appropriate Schiff bases with mercapto acetic acid and chloro acetyl chloride respectively. All the compounds are characterized by FT-IR,1H-NMR and GC-Ms.
this worl was carried oit on 50 woman they were attended to the gynecological out patinetand non albicans vared among age group
As modern radiotherapy technology advances, radiation dose and dose distribution have improved significantly. As part of a natural evolution, there has recently been renewed interest in therapy, particularly in the use of heavy charged particles, because these types of radiation serve theoretical advantages in all biological and physical aspects. The interactions of alpha particle with matter were studied and the stopping powers of alpha particle with Breast Tissue were calculated by using Beth-Bloch equation, Zeigler's formula and SRIM software, also the Range and Liner Energy Transfer (LET) and Breast Thickness As well as Dose and Dose equivalent for this particle were calculated by using Mat lab language for (0.01-200) MeV alpha ene
... Show MoreThe study of morphometric tectonic characteristics of Trifaoui Valley Basin and knowledge of tectonic activity in the study area to be a useful tool to identify and measure the tectonic activity. Some indicators have been used for the river basin in order to learn pelvic tilt and symmetry factor asymmetry and cross terrain of the valley was a definitive classification of indicators geomorphological and show off Index (AF) to the pelvis tilted towards the north and this Match with the direction of the public trough. The index (T) Non-displacement of the mainstream of the basin of river from the center of the basin, and the index (SL) to the tectonic activity index (VF) Basin Trifaoui neutral in terms of lifting the tectonic processes of w
... Show MoreOptical detector was manufactured Bashaddam thermal evaporation technique at room temperature under pressure rays studied characteristics of reactive Scout efficiency quantitative ratio of the signal and the ability equivalent to noise
In this thesis, we introduced some kinds of fibrewise topological spaces by using totally continuous function is called fibrewise totally topological spaces. We generalize some fundamental results from fibrewise topology into fibrewise totally topological spaces. We also introduce the concepts of fibrewise totally separation axioms, fibrewise totally compact and locally totally compact topological spaces. As well as fibrewise totally perfect topological spaces. We explain and discuss new notion of fibrewise topological spaces, namely fibrewise totally topological spaces. We, also introduce the concepts of fibrewise totally closed topological spaces, fibrewise totally open topological spaces, fibrewise locally sliceable and locally s
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