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 problem focuses on studying the interest of the Medical City Department of the Ministry of Health in improving the creative thinking skills of the administrative leadership through parallel & comprehensive thinking according to the of six thinking hats strategy. The research sample consisted of (170) administrative leaders in the upper & middle organizational levels, The questionnaire was used as a main tool for data collection, In addition to the observation & Interview, The research sought to answer the following questions: What is the extent to which the administrative leadership (Tpp & middle) in the organization investigated the concept of the six thinkin
... Show MoreThe research aims to show the role or extent of the impact of financing in its various forms on the municipal performance before and after the financial deficit through relying on the analytical research methodology of the research community represented by the Directorate General of Municipalities and the Directorate of Maysan municipalities as a sample of research (13) municipal institutions for a period of (8) years, Considering the completion of the final accounts of these years, which provides the necessary data for the study, in addition to the variation in the quality and amounts of grants allocated to municipal institutions during these years, which gives a clearer and more comprehensive picture of the reality of allocatio
... Show MoreIn this study, the effects of different loading doses of cerium in the prepared NaY zeolite from Iraqi kaolin were investigated. Al-Duara refinery atmospheric residue fluid catalytic cracking was selected as palpation reaction for testing the catalytic activity of cerium loading NaY zeolite. The insertion of cerium in NaY zeolites has been synthesized by simple ion exchange methods. Three samples of modified zeolite Y have been obtained by replacing the sodium ions in the original sample with cerium and the weight percent added are 0.35, 0.64, and 1.06 respectively. The effects of cerium loading to zeolite Y in different weight percent on the cracking catalysts were studied by employing a laboratory fluidized
... Show MoreThe study of vegetative change of cities is one of the most important studies related to human life because of its direct correlation with the temporal conditions that occur. These include the economic problems that force people to move and look for job opportunities in the city, which leads to an increase in the population density of cities, especially for cities with an important economic and administrative location as in the capital city of Baghdad. In this study, the effect of the increasing in population density was analyzed on the urban planning of Baghdad city. The decreasing in vegetation was due to the increasing of urban areas on the outskirts of the city, which led to an increase in its area. Moreover, urban cities increased t
... Show MoreThis work investigates generating of pure phase Faujasite-type zeolite Y at the ranges chosen for this study via a static aging step in the absence of seeds synthesis. Nano-sized crystals may result when LUDOX AS-40 is used as a silica source for gel composition of range 6 and the crystallization step may be conducted for a period of 4 to 19 hr at 100 ⁰C. Moreover, large-crystals with high crystallinity pure phase Y zeolite can be obtained at hereinabove conditions but when hydrous sodium metasilicate is used as a silica source. The other selected ranges also offer pure phase Y zeolite at the same controlled conditions.
The effects of temperature on an exotic aquatic snail Pomacea canaliculata (Lamarck, 1819) collected from the Shatt Al-Arab intertidal zone were investigated. A series of laboratory experiments were conducted during the summer period of 2017. Individuals of new born snails hatched in the laboratory from adult snails were collected from Shatt Al-Arab intertidal zone, and subjected to five fixed temperatures: 15, 25, 35, 40 and 45 Cº, after short term thermal acclimation. The heartbeats (HB) were counted at each temperature level. The results showed significant direct increase of HB from 15 Cº (19.8 HB/min) up to 25 Cº (76 HB/min) (P<0.05) as well as from 25 Cº to 35 Cº (93 HB/min). At 40 Cº the snail HB
... Show MoreThe purpose of this study is to examine the moderating role of business environment on the relationship between Entrepreneurial Skills (ES) and business performance of Small Business (SB) in Iraq, Baghdad. This study aims to resolve the inconsistencies found in the contemporary literature regarding the relationship between ES and business performance. Questionnaire using a 5-point Likert scale was adopted from previous work to ascertain the responses of the respondents. Survey research design was adopted, and self-administered questionnaires were used to collect the data from small business owners in 9 districts in Baghdad the capital of Iraq. The analysis was conducted using SPSS version 23.0. The direct relationship and hierarchical regre
... Show MoreThe vision and philosophy of the economic system in Iraq after 2003 were not clear-cut because of overlapping internal factors was the novelty of the political system and the lack of political and economic decision makers to understanding and conviction full need shaping a new administration for the Iraqi economy is able to succeed economic development programs, and external factors was determinedly organizations international application of shock reforming style and contrary to the social reality and the security which reflected negatively on the work and consistency Lisseeash financial balance between stability and growth and raise the level of consumer spending and the importance of r
... Show MoreWhen optimizing the performance of neural network-based chatbots, determining the optimizer is one of the most important aspects. Optimizers primarily control the adjustment of model parameters such as weight and bias to minimize a loss function during training. Adaptive optimizers such as ADAM have become a standard choice and are widely used for their invariant parameter updates' magnitudes concerning gradient scale variations, but often pose generalization problems. Alternatively, Stochastic Gradient Descent (SGD) with Momentum and the extension of ADAM, the ADAMW, offers several advantages. This study aims to compare and examine the effects of these optimizers on the chatbot CST dataset. The effectiveness of each optimizer is evaluat
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