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

Research output: Contribution to journalArticle

Abstract

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
DOIs
Publication statusAccepted/In press - 17 Feb 2018

Fingerprint

Electronic properties
elastic properties
Elastic moduli
electronics
Tin
Mechanical stability
Cesium
Poisson ratio
Elastic constants
approximation
cesium
Nitrides
Band structure
Rare earths
Density functional theory
nitrides
Zinc
tin
modulus of elasticity
Anisotropy

Keywords

  • Density of states
  • Elastic properties
  • Electronic properties
  • FP-LMTO
  • LDA + U

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Structural, Elastic, and Electronic Properties of CeN and LuN Using : Ab Initio Study. / Oualdine, Allal; Bentouaf, Ali; Chebli, Amar; Nouamane, Boukhari; Bouyakoub, Amel Zahira; Aissa, Brahim.

In: Journal of Superconductivity and Novel Magnetism, 17.02.2018, p. 1-8.

Research output: Contribution to journalArticle

Oualdine, Allal ; Bentouaf, Ali ; Chebli, Amar ; Nouamane, Boukhari ; Bouyakoub, Amel Zahira ; Aissa, Brahim. / Structural, Elastic, and Electronic Properties of CeN and LuN Using : Ab Initio Study. In: Journal of Superconductivity and Novel Magnetism. 2018 ; pp. 1-8.
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AU - Aissa, Brahim

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