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- 저자 : Azmat Iqbal (검색결과 2 건)
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Siddique, Muhammad,Iqbal, Azmat,Rahman, Amin Ur,Azam, Sikander,Zada, Zeshan,Talat, Nazia Korean Nuclear Society 2021 Nuclear Engineering and Technology Vol.53 No.2
Thorium compounds have attracted immense scientific and technological attention with regard to both fundamental and practical implications, owing to unique chemical and physical properties like high melting point, high density and thermal conductivity. Hereby, we investigate the mechanical and thermodynamic stability and report on the structural, electronic and magnetic properties of new silicon-doped cubic ternary thorium phosphides ThSi<sub>x</sub>P<sub>1-x</sub> (x = 0, 0.25, 0.5, 0.75 and 1). The first-principles density functional theory procedure was adopted within full-potential linearized augmented plane wave (FP-LAPW) method. The exchange and correlation potential terms were treated within Generalized-Gradient-Approximation functional modified by Perdew-Burke-Ernzerrhof parameterizations. The proposed compounds showed mechanical and thermodynamic stable structure and hence can be synthesized experimentally. The calculated lattice parameters, bulk modulus, total energy, density of states, electronic band structure and spin magnetic moments of the compounds revealed considerable correlation to the Si substitution for P and the relative Si/P doping concentration. The electronic and magnetic properties of the doped compounds rendered them non-magnetic but metallic in nature. The main orbital contribution to the Fermi level arises from the hybridization of Th(6d+5f) and (Si+P)3p states. Reported results may have potential implications with regard to both fundamental point of view and technological prospects such as fuel materials for clean nuclear energy.
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Muhammad Siddique,Amin Ur Rahman,Azmat Iqbal,Sikander Azam 한국원자력학회 2019 Nuclear Engineering and Technology Vol.51 No.5
Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interestowing to their peculiar physical and chemical properties, such as high density, high melting point, goodthermal conductivity. This paper reports first-principles simulation results on the structural, electronicand magnetic properties of cubic thorium carbonitrides ThCxN(1-x) (X ¼ 0.03125, 0.0625, 0.09375, 0.125,0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, weincorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchangecorrelationpotential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structuralparameters were calculated by fitting total energy into the Murnaghan's equation of state. The latticeconstants, bulk moduli, total energy, electronic band structure and spin magnetic moments of thecompounds show dependence on the C/N concentration ratio. The electronic and magnetic propertieshave revealed non-magnetic but metallic character of the compounds. The main contribution to densityof states at the Fermi level stems from the comparable spectral intensity of Th (6dþ5f) and (CþN) 2pstates. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDAþUapproach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThNmonopnictide.
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