Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide

  • Hocine BahloulEmail author
  • Allel MokaddemEmail author
  • Bendouma DoumiEmail author
  • Mohamed Berber
  • Abdelkader Boudali
Original Paper


In this study, we have employed the first-principle methods based on spin-polarized density functional theory to investigate the structural parameters, the electronic structures, and the half-metallic ferromagnetic behavior of chromium (Cr)-doped barium selenide (BaSe) such as Ba1 − xCrxSe at concentrations x = 0.25, 0.5, and 0.75. The exchange and correlation potential is described by the generalized gradient approximation of Wu and Cohen (GGA-WC). The calculated structural parameters of BaSe are in good agreement with theoretical data. Our findings reveal that the p-d exchange coupling is ferromagnetic for Ba0.75Cr0.25Se and Ba0.5Cr0.5S, but it becomes anti-ferromagnetic for Ba0.25Cr0.75S. The electronic structures exhibit that the Ba1 − xCrxSe materials for all concentrations are half-metallic ferromagnets with spin polarization of 100% and total magnetic moment per Cr atom of 4 μB. Therefore, the Ba1 − xCrxSe compounds are suitable candidates for possible spintronics applications.


DFT Electronic structures Half-metallic ferromagnetic Cr-doped BaSe 


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© Springer Science+Business Media, LLC, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Laboratory of Physico-Chemical StudiesUniversity of SaidaSaidaAlgeria
  2. 2.Centre Universitaire Nour Bachir El BayadhEl BayadhAlgeria
  3. 3.Faculty of Sciences, Department of PhysicsDr. Tahar Moulay University of SaidaSaidaAlgeria

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