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Article Dans Une Revue Journal of Computational Electronics Année : 2018

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

Khelifa Berriah
  • Fonction : Auteur
Bendouma Doumi
  • Fonction : Auteur
Allel Mokaddem
  • Fonction : Auteur
Mohammed Elkeurti
  • Fonction : Auteur
Abdelkader Tadjer
  • Fonction : Auteur
João Pedro Araújo
  • Fonction : Auteur

Résumé

We have investigated the structural, electronic, and ferromagnetic properties of chromium (Cr)-doped rocksalt BaTe (Ba1-xCrxTe) compounds with compositions , 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 Ba1-xCrxTe compounds promising candidates for use in spintronics applications.

Domaines

Chimie Matériaux
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Dates et versions

hal-02061304 , version 1 (23-11-2023)

Identifiants

Citer

Khelifa Berriah, Bendouma Doumi, Allel Mokaddem, Mohammed Elkeurti, Adlane Sayede, et al.. Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe. Journal of Computational Electronics, 2018, 17 (3), pp.909-919. ⟨10.1007/s10825-018-1192-y⟩. ⟨hal-02061304⟩
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