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Gd impurities effect on \(\hbox {Co}_{2}\hbox {CrSi}\) alloy: first-principle calculations

  • I E Yahiaoui
  • A LazregEmail author
  • Z Dridi
  • Y Al-douri
  • B Bouhafs
Article

Abstract

First-principle calculations have been performed to study Gd impurities doping effect on the physical properties of the Heusler half-metallic ferromagnet \(\hbox {Co}_{2}\hbox {CrSi}\) using the density functional theory in the local spin density approximation with an additional Hubbard correlation term for the rare-earth 4f states. The results show that the gadolinium moment is aligned antiparallel to that of transition metal atoms for both \(\hbox {Co}_{16} \hbox {Cr}_{7} \hbox {GdSi}_{8}\) and \(\hbox {Co}_{15}\hbox {GdCr}_{8}\hbox {Si}_{8}\). The analysis of the doped material band structures shows that the half-metallic properties are completely conserved if Gd substitutes Cr atoms, while the minority-spin gap is filled and half-metallicity is lost when Gd substitutes Co atoms.

Keywords

Half-metallic spin polarization Heusler alloys. 

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Copyright information

© Indian Academy of Sciences 2018

Authors and Affiliations

  1. 1.Modelling and Simulation in Materials Science Laboratory, Department of PhysicsUniversity of Sidi Bel-AbbesSidi-Bel-AbbesAlgeria
  2. 2.Nanotechnology and Catalysis Research Center (NANOCAT)University of MalayaKuala LumpurMalaysia
  3. 3.Department of Physics, Faculty of ScienceUniversity of Sidi-Bel-AbbesSidi-Bel-AbbesAlgeria

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