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Journal of Computational Electronics

, Volume 17, Issue 3, pp 909–919 | Cite as

Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe

  • Khelifa BerriahEmail author
  • Bendouma DoumiEmail author
  • Allel MokaddemEmail author
  • Mohammed Elkeurti
  • Adlane Sayede
  • Abdelkader Tadjer
  • João Pedro Araújo
Article

Abstract

We have investigated the structural, electronic, and ferromagnetic properties of chromium (Cr)-doped rocksalt BaTe (\(\hbox {Ba}_{1-x}\hbox {Cr}_{x}\hbox {Te}\)) compounds with compositions \(x = 0.25\), 0.5, and 0.75, based on density functional theory with generalized gradient approximation of Wu–Cohen (GGA-WC) and Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential using the WIEN2k package. We found that the electronic structure showed half-metallic ferromagnetic character with spin polarization of 100 % around the Fermi level. In addition, the minority-spin bands depicted a half-metallic ferromagnetic (HMF) gap and half-metallic (HM) gap. The improved HMF and HM gaps found with the TB-mBJ potential are higher than with the GGA-WC approximation. These large HM gaps make \(\hbox {Ba}_{1-x} \hbox {Cr}_{x}\hbox {Te}\) compounds promising candidates for use in spintronics applications.

Keywords

Cr-substituted BaTe TB-mBJ approach Half-metallic ferromagnetism Electronic properties 

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Authors and Affiliations

  1. 1.Laboratory of Physico-Chemical StudiesUniversity of SaidaSaidaAlgeria
  2. 2.Department of Physics, Faculty of SciencesDr. Tahar Moulay University of SaidaSaidaAlgeria
  3. 3.Centre Universitaire Nour Bachir El BayadhEl BayadhAlgeria
  4. 4.Theoretical Physics LaboratoryU.S.T.H.B.AlgiersAlgeria
  5. 5.Unité de Catalyse et Chimie du Solide (UCCS), UMR CNRS 8181, Faculté des SciencesUniversité d’ArtoisLensFrance
  6. 6.Modelling and Simulation in Materials Science Laboratory, Physics DepartmentDjillali Liabes University of Sidi Bel-AbbesSidi Bel-AbbesAlgeria
  7. 7.IFIMUP and IN-Institute of Nanoscience and NanotechnologyUniversidade do PortoPortoPortugal

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