Ab Initio Investigation of Half-Metallic Behaviour in the Full-Heusler X2MnGe (X = Sc, Fe, Ni)

  • F. Dahmane
  • D. Mesri
  • B. Doumi
  • A. Tadjer
  • B. Abbar
  • A. Yakoubi
  • M. Boutaleb
  • H. Aourag
Original Paper
First Online:
Received:
Accepted:

Abstract

In this paper, ab initio electronic structure calculations are applied to study half-metallic properties of Heusler alloys X2MnGe (X = Sc, Fe, Ni) with both CuHg2Ti-type and AlCu2Mn-type structures using first-principles calculations based on density functional theory (DFT). The exchange-correlation energy of electrons is described in the generalized gradient approximation (GGA). The results showed that for all compounds X2MnGe, the AlCu2Mn-type structure is energetically more stable than CuHg2Ti-type structure at the equilibrium volume. The Sc2MnGe and Fe2MnGe are half-metallic in the CuHg2Ti- and AlCu2Mn-type structures, respectively; finally, Ni2MnGe have a metallic character in both CuHg2Ti- and AlCu2Mn-type structures.

Keywords

Half-metallic character Ab initio calculations Full Heusler compound 

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Copyright information

© Springer Science+Business Media New York 2015

Authors and Affiliations

  • F. Dahmane
    • 1
  • D. Mesri
    • 1
  • B. Doumi
    • 1
  • A. Tadjer
    • 1
  • B. Abbar
    • 1
  • A. Yakoubi
    • 1
  • M. Boutaleb
    • 1
  • H. Aourag
    • 2
  1. 1.Modelling and Simulation in Materials Science Laboratory, Physics DepartmentUniversity of Sidi Bel-AbbesSidi Bel-AbbesAlgeria
  2. 2.Laboratoire d’Étude et Prédiction de Matériaux, URMER, Département de Physique, Faculté des SciencesUniversité A. BelkaidTlemcenAlgeria

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