DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In_{1-x}Ti_{x}Sb solutions

Abstract

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 In_{1-x}Ti_{x}Sb 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 In_{0.25}Ti_{0.75}Sb and In_{0.125}Ti_{0.875}Sb. The total magnetic moments are also estimated at about 1 μB. In_{0.875}Ti_{0.125}Sb, In_{0.75}Ti_{0.25}Sb, and In_{0.50}Ti_{0.50}Sb have half-metallic ferromagnets comportment and they can be upcoming applicants for spintronics applications.

Keywords

• dft
• tb-mbj
• electronic structures
• half-metallic
• ferromagnetic
• spintronic
• fplaw