Structural, Elastic, and Electronic Properties of CeN and LuN Using: Ab Initio Study

Allal Oualdine, Ali Bentouaf, Amar Chebli, Boukhari Nouamane, Amel Zahira Bouyakoub, Brahim Aissa

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We report on the electronic, structural, and elastic property calculations conducted for the rare-earth (RE) nitride compounds in the rocksalt structure (CeN and LuN compounds) using the full-potential linear muffin-tin orbital method (FP-LMTO) based on the spin density functional theory (DFT) calculations using the LSDA + U approach (local spin density approximation with Hubbard-U corrections). The LSDA + U approximation is applied to the 4f as well as 5d states. Various space groups were considered including the NaCl (Fm-3m (225)), the cesium chloride [CsCl(Pm-3m (221))], and the zinc blende [ZnS(F-43m 216))]. Our obtained results indicate that the NaCl-type structure is stable than all the other phases, while the predicted elastic constants were found to satisfy the mechanical stability. The related mechanical properties such as the anisotropy factor (A), Poisson’s ratio (υ), Young’s modulus (E), and the shear modulus (G) for the same NaCl structure were also calculated. Finally, the band structure calculations of the CeN and LuN have revealed half-metallic and semiconductor behaviour, respectively. The obtained results are presented and in-depth discussed.

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalJournal of Superconductivity and Novel Magnetism
Publication statusAccepted/In press - 17 Feb 2018



  • Density of states
  • Elastic properties
  • Electronic properties
  • LDA + U

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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