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      Permanent link:
      https://www.ias.ac.in/article/fulltext/pram/096/0006

    • Keywords

       

      Full potential augmented plane wave plus local orbital; Heusler compounds; structural properties; electronic and magnetic properties.

    • Abstract

       

      In this work, first-principles calculations were utilised to study the structural, magnetic and electronic properties of Mn$_2$PtZ (Z = V, Co) based on density functional theory (DFT). These compounds are predicted to be more stable in the Cu$_2$MnAl structure and the FM ground state is energetically favourable, withmagnetic moments of 4.93 and 9.04 $μ$$_B$/f.u. for Mn$_2$PtV and Mn$_2$PtCo compounds, respectively. Additionally, the computed total magnetic moments of both compounds agree well with the Slater–Pauling rule, MT = NV−24, andthe main contribution in these magnetic moments emanates from Mn atoms for both materials. Through the results on the spin-polarised electronic properties (band structures and densities of states), it is found that both alloys reveala complete half-metallic (HM) character with a half-metallic gap using GGA+U+TB-mBJ approximation.

    • Author Affiliations

       

      K BIDAI1 D E SI MOHAMMED1 T BELFARH1 RAMESH PAUDEL2 M BATOUCHE1 R KHENATA1 A BOUHEMADOU3 H BALTACH1

      1. Laboratory of Quantum Physics of Matter and Mathematical Modeling (LPQ3M), Mascara University, 29000 Mascara, Algeria
      2. School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China
      3. Laboratory for Developing New Materials and their Characterization, University of Setif 1, 19000 Setif, Algeria
    • Dates

       
  • Pramana – Journal of Physics | News

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