Resumen

HADJ ZOUBIR, M. et al. First-principles study of structural, electronic and magnetic properties of diluted magnetic semiconductor and superlattice based on Cr-doped ZnS and ZnSe compounds in wurtzite-type crystal. Rev. mex. fis. [online]. 2024, vol.70, n.2, e020501.  Epub 17-Sep-2025. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.70.020501.

We performed first-principle calculations to investigate the structural, electronic, and magnetic properties of ZnS and ZnSe binary compounds, Zn5Cr5S and Zn5Cr5Se DMS alloys and (ZnS)2/Zn5Cr5Se and (ZnSe)2/Zn5Cr5S 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 Zn5Cr5S and Zn5Cr5Se DMS alloys and (ZnS)2/Zn5Cr5Se and (ZnSe)2/Zn5Cr5S 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. Zn5Cr5S and Zn5Cr5Se DMS alloys and (ZnSe)2/Zn5Cr5Se and (ZnSe)2/Zn5Cr5S superlattices are shown to be promising new candidates for applications in the fields of spintronics.

Palabras llave : FP-LMTO; DMS; superlattices; spintronics.

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