This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electronic energy states from TM-5 and 6 d orbitals and O-2 p orbital have participated in narrowing the band gap. Population analysis displays that Hf0.75TM0.25O2 compounds revealed ionic and covalent behavior for Hf-O and TM-O bonds, respectively. The optical investigation portrays that Hf0.75TM0.25O2 systems would absorb a broad range of ultra violet (UV) electromagnetic waves which hence consider them as suitable candidates in optoelectronic memristors industries. Optical analysis also revealed a rise in the optical conductivity and absorption in higher photon energy extent. These compounds are suitable for photovoltaic and other optoelectronic applications. The zero values of the optical conductivity for the simulated systems in a broad range of electromagnetic waves confirm the impossibility of the electronic charge transfer to be occurred through the systems and hence preventing the leakage current which is not preferred in optoelectronic devices such as metal oxide semiconductor field effect transistors (MOSFETs).
Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was em
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The paper deals with the language of Russian folklore. Folklore is a unique sphere of existence of the language, the most vivid expression of the national mentality. The folklore word embodied the perception and evaluation of the surrounding world. “What did the word in general mean for the life of the people? The word was equated ... with life itself. The word generated and explained life, it was ... the keeper of memory and the guarantee of the infinity of the future. The folklore text is studied by literary critics, ethnographers, historians, culturologists, and art historians. In the twentieth century, a new science emerged - linguo-folkloristics, the goals and objectives of which were formulated by A.T. Khrolenko only in the seven
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Routine vaccination activities, such as detection, reporting, and management of adverse events following immunization (AEFIs), are generally handled by healthcare providers (HCPs). Safe vaccines against severe acute respiratory syndrome coronavirus (SARS-CoV-2) were introduced to control the Coronavirus Disease-19 (COVID-19) pandemic. The study aimed to assess the knowledge, perceptions, and practice of HCPs in Iraq about reporting adverse events following COVID-19 vaccination, and their association with sociodemographic variables. The study was a cross-sectional study that was carried out between August and September 2021 at the COVID-19 vaccination centers in Iraq. This study used an online and paper-based questionnaire, which
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A study on the treatment and reuse of oily wastewater generated from the process of fuel oil treatment of gas turbine power plant was performed. The feasibility of using hollow fiber ultrafiltration (UF) membrane and reverse osmosis (RO) membrane type polyamide thin-film composite in a pilot plant was investigated. Three different variables: pressure (0.5, 1, 1.5 and 2 bars), oil content (10, 20, 30 and 40 ppm), and temperature (15, 20, 30 and 40 ᵒC) were employed in the UF process while TDS was kept constant at 150 ppm. Four different variables: pressure (5, 6, 7 and 8 bar), oil content (2.5, 5, 7.5 and 10 ppm), total dissolved solids (TDS) (100, 200,300 and 400 ppm), and temperature (15, 20, 30 and 40 ᵒC) were mani
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The most significant water supply, which is the basis of agriculture, industry and human and wildlife needs, is the river. In order to determine its suitability for drinking purposes, this study aims to measure the Water Quality Index (WQI) of the Tigris River in the Salah Al-Din Province (center of Tikrit), north of Baghdad. For ten (9) physio-chemical parameters, namely turbidity, total suspended sediments, PH, electrical conductivity, total dissolved solids, alkalinity, chloride, nitrogen as nitrate, sulphate, and then transported for examination to the laboratory, water samples were collected from 13 locations along the Tigris river. Using the weighted arithmetic index method, the WQI was measured and found to be 105,87 in up-stream, wh
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The hazardous metabolic effects of treating schizophrenia patients with olanzapine comprise serotonin 2C receptor (5-HT2C) antagonists. Metabolic side effects of antipsychotic drugs, including lipid abnormalities, disturbed glucose metabolism, and weight gain, can have a major impact on treating psychiatric patients. The intent of this study was to investigate whether there is an associated link between the genetic polymorphism at -759C>T in the promoter region of the 5-hydroxytryptamine 2C receptor (HTR2C) gene and the metabolic syndrome driven by olanzapine in schizophrenia patients. A cross-sectional study that involved fifty hospitalized patients with schizophrenia. The patients were split into two groups (metabolic and non-metab
... Show MoreIn the current study, a direct method was used to create a new series of charge-transfer complexes of chemicals. In a good yield, new charge-transfer complexes were produced when different quinones reacted with acetonitrile as solvent in a 1:1 mole ratio with N-phenyl-3,4-selenadiazo benzophenone imine. By using analysis techniques like UV, IR, and 1H, 13C-NMR, every substance was recognized. The analysis's results matched the chemical structures proposed for the synthesized substances. Functional theory of density (DFT)
has been used to analyze the molecular structure of the produced Charge-Transfer Complexes, and the energy gap, HOMO surfaces, and LUMO surfaces have all been created throughout the geometry optimization process ut
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Background: Candida albicans is a prevalent commensal that can cause severe health problems in humans. One such condition that frequently returns after treatment is oral candidiasis. Aim: the goal of this research is to evaluate the efficiency of 940 nm as a fungicidal on the growth of Candida albicans in vitro. Material and Methods: In vitro samples (fungal swabs) were taken from the oral cavity of 75 patients suffering from oral thrush. Following the process of isolating and identifying Albicans. The samples are divided into four groups:(Group 1): Suspension of C. albicans was put in a solution of saline as a control group. (Group 2): Suspension of C. albicans that had been treated wit
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