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Ab initio study of structural, mechanical and electronic properties of 3d transitional metal carbide in cubic rocksalt (rs), zincblende (zb), and cesium chloride (cc) structures by using LDA and GGA Approximation
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This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.

Publication Date
Sun Jun 06 2021
Journal Name
University Of Baghdad
Synthesis, characterization, biological activity and thermal study of metal complexes with new ligands derived from succinyl chloride
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Publication Date
Sat Jan 30 2016
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Study of Some Structural and Optical Properties of AgAlSe2 Thin Films
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The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct transition we

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Publication Date
Mon Feb 06 2023
Journal Name
Journal Of Toxicology
Zinc Chloride Can Mitigate the Alterations in Metallothionein and Some Apoptotic Proteins Induced by Cadmium Chloride in Mice Hepatocytes: A Histological and Immunohistochemical Study
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The heavy metal cadmium is extremely harmful to both humans and animals. Zinc supplementation protects the biological system and reduces cadmium-induced toxicity. This study aimed to determine whether zinc chloride (ZnCl2) could protect male mice with the damaged liver induced by cadmium chloride (CdCl2). The protective role of zinc chloride and expression of the metallothionein (MT), Ki-67, and Bcl-2 apoptotic proteins in hepatocytes were studied after subchronic exposure of mice to cadmium chloride for 21 days. Thirty male mice were randomly categorized into 6 groups (5 mice/group) as follows: a control group that did not receive any treatment, a group given ZnCl2 at 10 mg/kg alone, and two groups received ZnCl2 (10 mg/kg) i

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Publication Date
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide CeO2, or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the effect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

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Publication Date
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

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Publication Date
Sun Dec 23 2018
Journal Name
International Journal Of Biosciences
Serum and salivary levels of thyroid antibodies (TPO-Ab&Tg-Ab) in the of hypothyroid patients with and without periodontitis
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Hypothyroidism is the decrease in thyroid hormones production and thyroid gland function. Hashimoto’s thyroiditis is the most common cause of hypothyroidism with production of autoantibodies directed toward autoantigens thyroglobulin (Tg) and thyroid peroxidase (TPO). This study was carried out to determine and compare serum and salivary levels of thyroid antibodies (TPO-Ab and Tg- Ab) in hypothyroid patients (with and without periodontitis) and healthy control; as well as to estimate the possibility to evaluate and measured these antibodies in the saliva as measured in the serum. Serum and saliva samples were collected from sixty hypothyroid patients with age ranged (20-64) years (30 of patients were with periodontitis and 30 without per

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Publication Date
Sun Jan 01 2017
Journal Name
International Journal Of Latest Trends In Engineering And Technology
Study the effect of number of nozzle on optical and structural properties of sno2 films grown by (apcvd)
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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory
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Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitu- dinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and AlxB7-XN7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and AlxB7-XN7 as a function of the total number of atoms , start from smallest molecule to reached

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Spectroscopic and structural properties of Zinc-Phthalocyanine prepared by pulsed laser deposition
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