Journal of the Korean Physical Society

, Volume 69, Issue 9, pp 1462–1468

Theoretical investigation of the structural, magnetic and band structure characteristics of Co2FeGe1−xSix (x = 0, 0.5, 1) full-Heusler alloys

  • S. Amari
  • F. Dahmane
  • S. Bin Omran
  • B. Doumi
  • I. E. Yahiaoui
  • A. Tadjer
  • R. Khenata
Article

Abstract

In this study, the structural, magnetic and electronic properties of the Co2FeGe1−xSix (x = 0, 0.5, 1) Heusler compounds have been calculated using the full-potential linearized augmented plane-wave method based on the spin density functional theory within the generalized gradient approximation of Perdew-Burke-Ernzerhof. In order to take into account the correlation effects, we have also performed GGA + U calculations, where the Hubbard on-site Coulomb interaction correction U is calculated by using the constraint local density approximation for the Co and the Mn atoms. The Cu2MnAl-type structure is found to be energetically more favorable than the Hg2CuTitype structure for both the Co2FeSi and the Co2FeGe compounds. The calculated atomic resolved densities of states of Co2FeSi and Co2FeGe indicate nearly half-metallic behaviors with small spindown electronic densities of states at the Fermi level. This behavior is corrected by including the Hubbard Coulomb energy U term. The Coulomb exchange correlation U confirms the halfmetallic property in both the Co2FeSi and the Co2FeGe compounds. We also discuss the electronic structures, the total and the partial densities of states, and the local magnetic moments. The Co2FeGe0.5Si0.5 compound shows a nearly half-metallic behavior with a small spin-down electronic density of states at the Fermi level in both the GGA and GGA+U approximations.

Keywords

Magnetic intermetallics Ab-initio calculations Magnetic applications Full-Heusler Half-metallic character 

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Copyright information

© The Korean Physical Society 2016

Authors and Affiliations

  • S. Amari
    • 1
    • 2
  • F. Dahmane
    • 3
    • 4
  • S. Bin Omran
    • 5
  • B. Doumi
    • 6
  • I. E. Yahiaoui
    • 2
  • A. Tadjer
    • 2
  • R. Khenata
    • 4
  1. 1.Faculté des Sciences de la Nature et de la VieUniversité Hassiba BenboualiChlefAlgeria
  2. 2.Laboratoire de Modélisation et Simulation en Sciences des MatériauxUniversité Djillali Liabés de Sidi Bel-AbbésSidi Bel-AbbésAlgeria
  3. 3.Département de SM, Institut des Sciences et des TechnologiesCentre Universitaire de TissemsiltTissemsiltAlgeria
  4. 4.Laboratoire de Physique Quantique et de Modélisation Mathématique (LPQ3M), Département de TechnologieUniversité de MascaraMascaraAlgeria
  5. 5.Department of Physics and Astronomy, College of ScienceKing Saud UniversityRiyadhSaudi Arabia
  6. 6.Faculty of Sciences, Department of PhysicsDr. Tahar Moulay University of SaidaSaidaAlgeria

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