Electronic structure of REFe 2 (RE = Dy, Ho and Er) intermetallic compounds: Ab initio spin-density functional theory

Ali Bentouaf, Toufik Benmedjahed, Rezki Mebsout, Brahim Aissa

Research output: Contribution to journalReview article

Abstract

In this study, the structural, magnetic and electronic characteristics of the cubic MgCu 2 -type binary Laves phases REFe 2 (RE = Dy, Er and Ho) compounds have been investigated. To describe the correlation effects with high accuracy, the spin density functional theory (DFT) was used within the generalized gradient approximation (GGA) to estimate the exchange correlation potential and the GGA + U (U: Hubbard parameter) calculations. The parameter of the lattice and magnetic moments at the equilibrium state were found to be in good agreement with the available experimental data. We have calculated the magnetic moments of RE (RE = Dy, Er and Ho) and Fe in their binary compounds, by using GGA and GGA + U methods. The value of the Fe magnetic moments was found to be higher than that of RE. The obtained results have also shown that the GGA + U method is the best to describe our systems. We have also projected the electronic structures and the spin-polarized density of states (DOS) of the RE-4f and Fe-3d orbital. The REFe 2 compound has shown to exhibit a metallic behavior with a small spin-down electronic density of states at the Fermi level in both the GGA and GGA + U approximations.

Original languageEnglish
Pages (from-to)42-48
Number of pages7
JournalSolid State Communications
Volume296
DOIs
Publication statusPublished - 1 Jul 2019

Fingerprint

Magnetic moments
Intermetallics
Electronic structure
Density functional theory
intermetallics
density functional theory
electronic structure
gradients
approximation
Electronic density of states
Fermi level
magnetic moments
Laves phases
electronics
moments
orbitals
estimates

Keywords

  • Binary Laves phases
  • Density of states
  • GGA
  • Magnetic properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

Cite this

Electronic structure of REFe 2 (RE = Dy, Ho and Er) intermetallic compounds : Ab initio spin-density functional theory. / Bentouaf, Ali; Benmedjahed, Toufik; Mebsout, Rezki; Aissa, Brahim.

In: Solid State Communications, Vol. 296, 01.07.2019, p. 42-48.

Research output: Contribution to journalReview article

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