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

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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.

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Authors and Affiliations

  1. Laboratory of Physico-Chemical Studies, University of Saida, 20000, Saida, Algeria

    Khelifa Berriah & Mohammed Elkeurti

  2. Department of Physics, Faculty of Sciences, Dr. Tahar Moulay University of Saida, 20000, Saida, Algeria

    Bendouma Doumi & Mohammed Elkeurti

  3. Centre Universitaire Nour Bachir El Bayadh, 32000, El Bayadh, Algeria

    Allel Mokaddem

  4. Theoretical Physics Laboratory, U.S.T.H.B., Algiers, Algeria

    Allel Mokaddem

  5. Unité de Catalyse et Chimie du Solide (UCCS), UMR CNRS 8181, Faculté des Sciences, Université d’Artois, Rue Jean Souvraz, SP 18, 62307, Lens, France

    Adlane Sayede

  6. Modelling and Simulation in Materials Science Laboratory, Physics Department, Djillali Liabes University of Sidi Bel-Abbes, 22000, Sidi Bel-Abbes, Algeria

    Abdelkader Tadjer

  7. IFIMUP and IN-Institute of Nanoscience and Nanotechnology, Universidade do Porto, 4169-007, Porto, Portugal

    João Pedro Araújo

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  1. Khelifa Berriah
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Berriah, K., Doumi, B., Mokaddem, A. et al. Theoretical investigation of electronic performance, half-metallicity, and magnetic properties of Cr-substituted BaTe. J Comput Electron 17, 909–919 (2018). https://doi.org/10.1007/s10825-018-1192-y

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