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.
Abstract
The research seeks to shed light on green accounting information systems, analyze them, identify sustainability reporting and how to improve it, as well as study the importance of the Iraqi oil sector, analyze it, and work on applying green accounting information systems in order to improve the quality of sustainability reporting. Oil as a branch of the General Corporation for the Distribution of Oil and Gas Products to apply the practical aspect and prove the hypothesis of the research. Explaining the company's role in improving environmental conditions
Objective: Conventional approaches for disinfection, including spraying and immersion, resulted in only surface disinfection of impressions. As a result, self-disinfecting impression materials incorporated with antimicrobial compounds require more extensive studies. The incorporation of a disinfectant into irreversible hydrocolloid impression materials could eliminate the need for the disinfection step by conventional approaches, including spraying and immersion which only result in surface disinfection of impressions. The study was aimed to investigate the effect of incorporation of hypochlorous acid in irreversible hydrocolloid materials on antimicrobial efficiency, detail reproduction, and dimensional stability. Materials and
... Show MoreBackground: Poly (methylmethacrylate) is not ideal in every aspect and has disadvantages such as insufficient surface hardness, increase water sorption and poor impact resistance and the latter being the primary cause of fracture of denture base resins. The aim of this study was to evaluate the effect of addition of silanized nano- hydroxyapatite (HA) on some properties of heat cured acrylic denture base material. Materials and methods: HA nano particles were first silanized with ï§MPS (tri methacryloxypropyletrimethoxy silane coupling agent) then ultrasonicated with methylmethacrylate (monomer) to disperse agglomerated nano particles and mixed with polymer. 2% by wt of HA nano particles was selected as the best concentration that add
... Show MoreAn Investigation of estimated Mechanical Properties of AL-Alloys 2024-T3, which is the most commonly used in industrial applications, been established experimentally. A new novel Plasma Peening techniques had applied for the whole surfaces of the material by CNC-Plasma machine for 48 specimen, and then a new investigation were toke over to figure the amount of change in mechanical properties and estimated fatigue life. It found that improvement was showing a nonlinear behavior according to peening duration time, speed, peening distance, peening number, and amount of effected power on the depth of the material thickness. The major improvement was at medium speed long duration time normal peening distance. Which shows up t
... Show MoreObjective This study evaluated the effects of adding titanium oxide (TiO2) nanofillers on the tear strength, tensile strength, elongation percentage, and hardness of room-temperature-vulcanized (RTV) VST50F and high-temperature-vulcanized (HTV) Cosmesil M511 maxillofacial silicone elastomers. Methods Two types of maxillofacial elastomers, VST50F RTV and Cosmesil M511 HTV, were used. Nano-TiO2 powder was applied as a nanofiller. A total of 120 specimens were fabricated, 60 each of VST50F and Cosmesil M511. The specimens of each type of elastomer were divided into three equal groups on which tests were conducted for tear strength, tensile strength, and hardness i.e., 20 specimens were used for each test. Each group of 20 specimens was further
... Show MorePolymer matrix composites are suitable materials for medical applications, such as denture base resin polymethyl methacrylate (PMMA). This includes light weight and high strength. This paper describes the effect of selected weight fractions (1, 2, 3, 4 & 5) % wt of nano(Alumina AL2O3, Zirconia ZrO2, Hydroxyapatite HA and Halloysite nanoClay) reinforcements on the biopolymer matrix (PMMA). Some tribology tests were used to evaluate the prepared system (impact strength, hardness surface, and wear rate) tests. The samples were fabricated by (Hand Lay-Up) with different particle reinforcement percentages. All tests were accomplished at room temperature, and samples were developed according to the ASTM standard. The weight fraction o
... Show MorePolymer matrix composites are suitable materials for medical applications, such as denture base resin polymethyl methacrylate (PMMA). This includes light weight and high strength. This paper describes the effect of selected weight fractions (1, 2, 3, 4 & 5) % wt of nano(Alumina AL2O3, Zirconia ZrO2, Hydroxyapatite HA and Halloysite nanoClay) reinforcements on the biopolymer matrix (PMMA). Some tribology tests were used to evaluate the prepared system (impact strength, hardness surface, and wear rate) tests. The samples were fabricated by (Hand Lay-Up) with different particle reinforcement percentages. All tests were accomplished at room temperature, and samples were developed according to the ASTM standard. The weight fraction of (4% for AL
... Show MoreNoor oil field is one of smallest fields in Missan province. Twelve well penetrates the Mishrif Formation in Noor field and eight of them were selected for this study. Mishrif formation is one of the most important reservoirs in Noor field and it consists of one anticline dome and bounded by the Khasib formation at the top and the Rumaila formation at the bottom. The reservoir was divided into eight units separated by isolated units according to partition taken by a rounding fields.
In this paper histograms frequency distribution of the porosity, permeability, and water saturation were plotted for MA unit of Mishrif formation in Noor field, and then transformed to the normal distribution by applying the Box-Cox transformation alg
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