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      https://www.ias.ac.in/article/fulltext/boms/044/0221

    • Keywords

       

      DFT study; full Heuslers; half-metallicity; electronic and magnetic properties; thermoelectric properties; dynamical and thermo-mechanical stability.

    • Abstract

       

      We hereby discuss the structural stability of Fe$_2$CrSb via energetic considerations, phonon dynamics and mechanical aspects. Later, the electronic, magnetic and thermoelectric properties are discussed in order to reach out the possible explanations of the observed half-metallic bandgap and other physical properties. Phonon dispersion of Fe$_2$CrSb with positive-only frequencies accompanied by the observed elastic parameters indicate the dynamic stability and mechaneablity of this alloy. The relaxed and optimized structural calculations predict the ferromagnetic Cu$_2$MnAl-type L$_{21}$ phase as the stable one. This compound has a half-metallic ferromagnetic character with an integer magnetic moment of 3 ${\mu}$B, which is in good agreement with the Slater–Pauling (SP) rule. Finally, we have pronounced the thermoelectric performance against the temperature range of 50–800 K using Boltzman transport theory. The room temperature Figure of merit (0.54) reaches to maximum of 0.67 at 800 K, indicating that Fe$_2$CrSb can work at low as well as high temperature thermoelectric devices operations.

    • Author Affiliations

       

      MANSOUR BENIDRIS1 ZOUBIR AZIZ1 SHAKEEL AHMAD KHANDY2 SABRIA TERKHI1 MUHAMMAD AFTAB AHMAD3 BOUABDELLAH BOUADJEMI1 MOHAMMED ABDERRAHIM BENNANI1 AMEL LAREF4

      1. Laboratory of Technology and Solid’s Properties, Abdelhamid Ibn Badis University, 27000 Mostaganem, Algeria
      2. Department of Physics, National Taiwan University, Taipei 10617, Taiwan
      3. Department of Mechanical Engineering, University of Sargodha, Sargodha, Pakistan
      4. Department of Physics and Astronomy, College of Science, King Saud University, Riyadh 11451, Saudi Arabia
    • Dates

       
  • Bulletin of Materials Science | News

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