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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
Fri Jan 01 2021
Journal Name
‏ Plant Archives 21 (1), 1458-1462‏
Publication Date
Fri Jan 01 2021
Journal Name
Iraqi Journal Of Agricultural Sciences
Publication Date
Wed Jan 01 2014
Journal Name
Journal Of Engineering Geology And Hydrogeology
Impact of Asphalt Stabilization on Deformation Behavior of Reinforced Soil Embankment Model under Cyclic Loading

Gypseous soil, which covers vast area in west, middle, east and south west regions of Iraq exhibit acceptable strength properties when dry, but it is weak and collapsible when it comes in touch with moisture from rain or other sources. When such weak soil is adopted for earth reinforced embankment construction, it may exhibit hazardous situation. Gypseous soil was investigated for the optimum liquid asphalt requirements of both cutback and emulsion using the one-dimensional unconfined compression strength test. The optimum fluid content was 13% (7% of cutback with 6% water content), and 17% (9% of emulsion with 8% water content). A laboratory model box of 50x50x25 cm was used as a representative of embankment; soil or asphalt stabilize

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Publication Date
Thu Jul 21 2022
Journal Name
Journal Of Advanced Biotechnology And Experimental Therapeutics,
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Publication Date
Thu Apr 11 2024
Journal Name
J. Agric. And Veterinary Sci
Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Effect of Carbon Black and Water Absorption on Dielectric behavior of EP-modified SiO2 composites

Epoxy (EP) – Silica (SiO2) composites are well known composites used in microelectronic industry . So it is important to study their dielectric behavior under different conditions such as
the presence carbon black (UV absorber) and immersion in the water for 30 days .
Dielectric properties were calculated over the frequency range 102 – 106 Hz for epoxy composites with different weight % of micrometer 1.5μm SiO2 particles (60%, 65% and 70wt%) modified with 0.5wt% silane coupling agent to improve adhesion between EP and SiO2 phases .

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Publication Date
Sat Mar 18 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Effect of microwave rays on nymphs of Green Peach : ) (Homoptera1776(Sulzer)( Myzus persicae Aphids Aphididae)

The research was conducted to study the effect of five exposure periods of microwave radiation (0,10,30,60 and 90) seconds on Nymph of the Green Peach Aphids Myzus persicae by counting the percentage of occured deformation ,rate of mortality percentage and emerged adults percentage, The study showed that the microwave radiation had a great effect on occurring deformation especially at the period 90 seconds, the exposure periods effect on the mortality percentage had a clear affect where the highest percentage of nymphs mortality was ( 52) for exposure period 90 seconds while it was found that the mortality was decreased to 48 and 24 for exposure periods 60 , 30 seconds which was significantly different in comparing with the control . The

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Publication Date
Wed Nov 20 2024
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of silica layer on bonding strength of thermoplastic nylon to cold cure acrylic resin

Background: The combination of thermoplastic nylon resin materials and auto polymerizing resin is necessary in some situation for repair and adjustment. This study evaluated shear bond strength between thermoplastic nylon material (flexible) and auto polymerizing acrylic resin subjected to holes and silica coated layer. Materials and Method: Forty five (45) specimens were prepared from flexible acrylic bonded to auto-polymerizing acrylic resin and divided into three groups according to the surface treatments as follows: Group A: 15 specimens of flexible acrylic bonded with cold-cure acrylic by holes. Group B: 15 specimens of flexible acrylic bonded with cold-cure acrylic by silica coated layer. Group C: 15 specimens of flexible acrylic bon

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Publication Date
Tue Sep 30 2008
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
EFFECT OF TEMPERATURE ON CORROSION OF CARBON STEEL BOILER TUBES IN DILUTE SODUIM CHLORIDE SOLUTION

The corrosion behavior of carbon steel at different Temperatures and in water containing different sodium chloride
concentrations under 3 bar pressure has been investigated using weight loss method . The carbon steel specimens were
immersed in water containing (100,400,700,1000PPM) of NaCl solution and under temperature was increased from
(90-120ºC) under pressures of 3 bar. The results of this investigation indicated that corrosion rate increased with NaCl
concentrations and Temperature.

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Publication Date
Mon Mar 06 2023
Journal Name
Research On Crops
Effect of fertilizers starter solutions on growth and production of broccoli (Brassica oleracea var. italica) 

The seedlings of vegetables are exposed to stress states, especially through the first period, due to injuring their roots by transplanting or heavy rain , so it is necessary to provide an available nutrient to recover the growth and increase their early yield, which means more income for farmers. In this regard, an experiment was conducted in the College of Agricultural Engineering Sciences, Agriculture Faculty, University of Baghdad, Iraq to study the effect of different types and concentrations of mineral fertilizers as starter solutions by using high nitrogen (N), high phosphorus (P) and neutral fertilizers (Q) at three levels which were 4 g/l (S1), 8 g/l (S2) and 12 g/l (S3) on broccoli growth and yield. The results showed tha

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