First-principles study of structural, electronic and magnetic propertiesof diluted magnetic semiconductor and superlattice based on Cr-dopedZnS and ZnSe compounds in wurtzite-type crystal (9 pages)

• M.Hadj Zoubir ^[1] ; O. Cheref ^[1] ; M. Merabet ^[1] ; S. Benalia ^[1] ; L. Djoudi ^[1] ; D. Rached ^[1] ; M. Boucharef ^[1]
  1. [1] Djillali Liabes University of Sidi Bel Abbes,, Sidi Bel-Abbes, Algeria
• Localización: Revista Mexicana de Física, ISSN-e 0035-001X, Vol. 70, Nº. 2, 2024
• Idioma: inglés
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• Resumen

  • We performed first-principle calculations to investigate the structural, electronic, and magnetic properties of ZnS and ZnSe binary compounds, Zn_(5)Cr_(5)S and Zn_(5)Cr_(5)Se DMS alloys and (ZnS)_(2)/Zn_(5)Cr_(5)Se and (ZnSe)_(2)/Zn_(5)Cr_(5)S superlattices in the wurtzite structure using the full potential linear muffin-tin orbital (FP-LMTO) method. Features such as lattice constant, modulus of compressibility and its first derivative, spin-polarized band structures, total and local or partial electronic densities of states and magnetic properties were calculated. The electronic structure shows that Zn_(5)Cr_(5)S and Zn_(5)Cr_(5)Se DMS alloys and (ZnS)_(2)/Zn_(5)Cr_(5)Se and (ZnSe)_(2)/Zn_(5)Cr_(5)S superlattices are half-metallic ferromagnetic with 100% complete spin polarization. The total magnetic moments calculated show the same integer value of 4 μB, which confirms the ferromagnetic half-metallic behavior of these compounds. We found that the ferromagnetic state is stabilized by the p-d exchange associated with the double-exchange mechanism. Zn_(5)Cr_(5)S and Zn_(5)Cr_(5)Se DMS alloys and (ZnSe)_(2)/Zn_(5)Cr_(5)Se and (ZnSe)_(2)/Zn_(5)Cr_(5)S superlattices are shown to be promising new candidates for applications in the fields of spintronics.