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Computational modeling study on the physical properties of Pd doped BaTiO3 perovskite

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.

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Publication Date
Sun Aug 01 2021
Journal Name
Journal Of Engineering
Utilization of Iraqi Metakaolin in Special Types of Concrete: A Review Based on National Researches

Portland cement concrete is the most commonly used construction material in the world for decades. However, the searches in concrete technology are remaining growing to meet particular properties related to its strength, durability, and sustainability issue. Thus, several types of concrete have been developed to enhance concrete performance. Most of the modern concrete types have to contain supplementary cementitious materials (SCMs) as a partial replacement of cement. These materials are either by-products of waste such as fly ash, slag, rice husk ash, and silica fume or from a geological resource like natural pozzolans and metakaolin (MK). Ideally, the utilization of SCMs will enhance the concrete performance, minimize

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Publication Date
Wed Sep 14 2016
Journal Name
Journal Of Baghdad College Of Dentistry
Histological Evaluation of Effect of beta-Tricalcium Phosphate on Bone healing in Alloxan-Induced diabetes

Background: Improved glucose level control with insulin injections have allowed for the diabetic population to live longer and healthier lives. Unfortunately diabetes remains a worldwide epidemic disease with multiple health implications. Specifically, its effects upon fracture healing are compromised in diabetics with as high as 87% recovery delay relative to “healthy” counterparts. Current medical treatments for bone injuries have been largely focused on replacing the lost bone with allogenic or autogenous bone grafts, beta-tricalcium phosphate (β -TCP), a ceramic alloplast, has interconnected system of micropores, has been widely used as a biologically safe osteoconductive bone substitute. The aim of this study was histol

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Publication Date
Sun Jan 03 2016
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Biological Impact of Gold Nanoparticle on Estradaiol and Testosterone Levels in Sera of Human Males

Background: There is a little information on the potential nanoparticle risk to human health, particularly on the sex hormones.
Objectives: the present study aims to investigate the impact of gold nanoparticles potential toxicity on the levels of sex hormones testosterone (T) and estradiol (E2) in sera of human males
Patients and methods: a total of 25 healthy men volunteers aged (20-45) years participated. Four types of gold nanoparticles were used to study their impact on estradiol and testosterone levels.
Results: The results indicated inhibiting effect of gold nanoparticles on E2 level and activating effect on T level .The low impact of T/E2 by gold nanoparticles was executed at 20μl serum.
Conclusion: different types of

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Publication Date
Fri Apr 21 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees22fr
Effect of Ag doping on optical constant and hall effect measurements of SnS thin films

In this report Silver doped Tin Sulfide (SnS) thin films with ratio of (0.03) were prepared using thermal evaporation with a vacuum of 4*10-6 mbar on glass with (400) nm thickness and the sample annealing with ( 573K ). The optical constants for the wavelengths in the range (300-900) nm and Hall effect for (SnS and SnS:3% Ag) films are investigated and calculated before and after annealing at 573 K. Transition metal doped SnS thin films the regular absorption 70% in the visible region, the doping level intensification the optical band gap values from 1.5- 2 eV. Silver doped tin sulfide (SnS) its direct optical band gap. Hall Effect results of (SnS and SnS:3% Ag) films show all films were (p-type) electrical conductivity with resistivity of

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Antimicrobial Activity of Locally Synthesized Carbon Nanosphere on Some Pathogenic Species of Bacteria and Parasites

Antibacterial activity of CNSs against Staphylococcus aureus and Escherichia coli was estimated. Higher inhibition zone of 18 mm and 20 mm were observed against S. aureus and E.coli, respectively, at a concentration of 2 mg/ml of carbon nanosphere after 24 hrs of incubation at 37 ºC. In vitro cytotoxicity experiment was performed on two parasite strains of Leishmania donovani and Leishmania tropica by using MTT assay. L. donovani revealed more sensitiv to the CNSs than L. tropica. An intermediate level of cytotoxicity of 51.31 % was observed when 2.4 mg/ml of CNSs was incubated with L. donovani, while weak cytotoxicity of 37.20 % was shown when the

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Effect of Biosynthesized Zinc oxide Nanoparticles on Phenotypic and Genotypic Biofilm Formation of Proteus mirabilis

Proteus mirabilis is considered as a third common cause of catheter-associated urinary tract infection, with urease production, the potency of catheter blockage due to the formation of biofilm formation is significantly enhanced. Biofilms are major virulence factors expressed by pathogenic bacteria to resist antibiotics; in this concern the need for providing new alternatives for antibiotics is getting urgent need, This study aimed to explore whether green synthesized zinc oxide nanoparticles (ZnO NPs) can function as an anti-biofilm agent produced by P.mirabilis. Bacterial cells were capable of catalyzing the biosynthesis process by producing reductive enzymes. The nanoparticles were synthesized from cell free

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Publication Date
Sun Dec 05 2010
Journal Name
Baghdad Science Journal
Effect of aqueous extract of olive (Olea europaea) fruit on lipid profile in female rabbits

The activity of the aqueous extract of Olea europaea was tested at concentrations of 8, 15 or 20 mg/kg of body weight on lipid profile in twenty female local rabbits. These animals were randomly divided into four groups (five animals in each group). Three groups were dosed orally with the concentrations mentioned above, while the last was administered with distilled water and considered as a control group. These animals were orally dosed by aqueous extract using a micropipette for 30 days. The results showed that there was a significant (P<0.05) decrease in cholesterol, triglycerides, low density lipoprotein (LDL-cholesterol), very low density lipoprotein (VLDL-cholesterol) concentrations and atherosclerosis index means for the three trea

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Publication Date
Thu Jan 20 2022
Journal Name
International Journal Of Technology
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Publication Date
Fri Oct 27 2023
Journal Name
Mathematical Modelling Of Engineering Problems
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Publication Date
Thu Dec 29 2016
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Influence of Irradiation on Electronic Transition of (CuO) Films Prepared by Chemical Spray Paralysis Technique

  In this  research,  We  study the effect  of  irradiation  by  gamma rays from (Cs137) source  for the period time (21) days on optical propertices such as absorption coeffeicient ()and  energy gap (Eg) for  copper oxides thin films (CuO) prepared by the chemical spray pyrolysis and deposited on glass substrates at (350oC) for two different thicknesses  (  1000Ã…and 3000Ã…) .

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