DOI:10.5488/CMP.24.43704 arXiv:2112.09946
Title:
DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions
Author(s):
S. Amrani
(Laboratory of Physico-Chemical Studies, University of Saida, 20000 Saida, Algeria),
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M. Berber
(Advanced Materials and Instrumentation Laboratory, Nour El-Bachir El-Bayadh University center, Algeria; Nour El-Bachir El-Bayadh University center, 32000 El Bayadh, Algeria),
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M. Mebrek
(Advanced Materials and Instrumentation Laboratory, Nour El-Bachir El-Bayadh University center, Algeria;
Nour El-Bachir El-Bayadh University center, 32000 El Bayadh, Algeria)
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With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict structural, electronic, and magnetic properties of In1-xTixSb with concentration x=0, 0.125, 0.25, 0.50, 0.75, 0.875, and 1. Our lattice parameters are found in favorable agreement with the available theoretical and experimental data. The calculation shows that all structures are energetically stable. The substitutional doping transforms the ionic character of the InSb compound in half-metallic ferromagnetic comportment for concentration x = 0, 0.125, 0.25, and 0.50, with a spin polarization of 100% at the Fermi level, and metallic nature for In0.25Ti0.75Sb and In0.125Ti0.875Sb. The total magnetic moments are also estimated at about 1 μB. In0.875Ti0.125Sb, In0.75Ti0.25Sb, and In0.50Ti0.50Sb have half-metallic ferromagnets comportment and they can be upcoming applicants for spintronics applications.
Key words: DFT, TB-mBJ, electronic structures, half-metallic, ferromagnetic, spintronic, FPLAW
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