Nuclear Engineering and Technology

  • 제51권5호
  • /
  • Pages.1373-1380
  • /
  • 2019
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  • 1738-5733(pISSN)
  • /
  • 2234-358X(eISSN)
한국원자력학회 (Korean Nuclear Society)
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A first-principles theoretical investigation of the structural, electronic and magnetic properties of cubic thorium carbonitrides ThCxN(1-x)

  • Siddique, Muhammad (Department of Physics, The University Of Lahore, Raiwind Road Campus Lahore) ;
  • Rahman, Amin Ur (Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University) ;
  • Iqbal, Azmat (Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University) ;
  • Azam, Sikander (Faculty of Engineering and Applied Sciences, Department of Physics, RIPHAH International University)
  • 투고 : 2018.11.17
  • 심사 : 2019.03.06
  • 발행 : 2019.06.25
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초록

Besides promising implications as fertile nuclear materials, thorium carbonitrides are of great interest owing to their peculiar physical and chemical properties, such as high density, high melting point, good thermal conductivity. This paper reports first-principles simulation results on the structural, electronic and magnetic properties of cubic thorium carbonitrides $ThC_xN_{(1-x)}$ (X = 0.03125, 0.0625, 0.09375, 0.125, 0.15625) employing formalism of density-functional-theory. For the simulation of physical properties, we incorporated full-potential linearized augmented plane-wave (FPLAPW) method while the exchange-correlation potential terms in Kohn-Sham Equation (KSE) are treated within Generalized-Gradient-Approximation (GGA) in conjunction with Perdew-Bruke-Ernzerhof (PBE) correction. The structural parameters were calculated by fitting total energy into the Murnaghan's equation of state. The lattice constants, bulk moduli, total energy, electronic band structure and spin magnetic moments of the compounds show dependence on the C/N concentration ratio. The electronic and magnetic properties have revealed non-magnetic but metallic character of the compounds. The main contribution to density of states at the Fermi level stems from the comparable spectral intensity of Th (6d+5f) and (C+N) 2p states. In comparison with spin magnetic moments of ThSb and ThBi calculated earlier with LDA+U approach, we observed an enhancement in the spin magnetic moments after carbon-doping into ThN monopnictide.

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