Structural, elastic, electronic and magnetic properties of quaternary Heusler alloy Cu_(2)MnSi_(1−x)Al_(x) (x = 0 − 1): first-principles study

• B. Benichou ^[1] ; Z. Nabi ^[1] ; B. Bouabdallah ^[1] ; H. Bouchenafa ^[1]
  1. [1] Université Djillali Liabes

     Université Djillali Liabes

     Argelia

     
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 64, Nº. 2, 2018, págs. 135-140
• Idioma: español
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• Resumen

  • We investigate the structural, elastic, electronic and magnetic properties of the Heusler compounds Cu_(2)MnSi, Cu_(2)MnAl and Cu_(2)MnSi_(1−x)Al_(x) quaternary alloys, using the full-potential linear-augmented plane-wave method (FP-LAPW) in the framework of the density functional theory (DFT) using the generalized gradient approximation of Perdew-Burke-Ernzerhof (GGA-PBE). Our results provide predictions for the quaternary alloy Cu_(2)MnSi_(1−x)Al_(x) (x = 0 − 125, 0.25, 0.375, 0.5) in which no experimental or theoretical data are currently available. We calculate the ground state’s properties of Cu_(2)MnSi_(1−x)Al_(x) alloys for both nonmagnetic and ferromagnetic configurations, which lead to ferromagnetic and metallic compounds. Also, the calculations of the elastic constants and the elastic moduli parameters show that these quaternary Heusler alloys are ductile and anisotropic.