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      https://www.ias.ac.in/article/fulltext/boms/039/06/1419-1425

    • Keywords

       

      Double perovskite; FP-LAPW; Hubbard U; half-metallic; spintronics.

    • Abstract

       

      We investigated double perovskite compounds of the form Sr$_2$XOsO$_6$ (X = Li, Na, Ca) using the fullpotential linearized augmented plane wave (FP-LAPW) method. For the exchange-correlation energy, Wu andCohen generalized gradient approximation (WC-GGA), Perdew, Burke and Ernzerhof GGA (PBE-GGA), Engel and Vosko GGA (EV-GGA), and GGA plus Hubbard U-parameter (GGA $+$ U) were used. The calculated structuralparameters are in good agreement with the existing experimental results. Calculation of different elastic constants and elastic moduli reveals that these compounds are elastically stable and possess ductile nature. The GGA $+$ Uapproach yields quite accurate results of the bandgap as compared with the simple GGA schemes. The density of states plot shows that Sr-4d, Os-5d and O-2p states predominantly contribute to the conduction and valence bands.Further, our results regarding to the magnetic properties of these compounds reveal their ferromagnetic nature. In addition, these compounds seem to possess half-metallic properties, making them useful candidates for applicationsin spintronics devices.

    • Author Affiliations

       

      M FAIZAN1 G MURTAZA2 S H KHAN1 A KHAN1 ASIF MEHMOOD3 R KHENATA4 S HUSSAIN1

      1. Department of Physics, University of Peshawar, Peshawar 25120, Pakistan
      2. Materials Modeling Laboratory, Department of Physics, Islamia College University, Peshawar 25120, Pakistan
      3. College of Engineering, Chemical Engineering Department, King Saud University, Riyadh 11451, Saudi Arabia
      4. Laboratoire de Physique Quantique et de Modélisation Mathématique, Département de Technologie, Université de Mascara, Mascara 29000, Algeria
    • Dates

       
  • Bulletin of Materials Science | News

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