DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In$_{1-x}$Ti$_{x}$Sb solutions

TL;DR

This study uses first-principles calculations to explore how Ti doping affects the structural, electronic, and magnetic properties of InSb, revealing potential for spintronics applications through half-metallic ferromagnetism.

Contribution

It provides a detailed theoretical analysis of Ti-doped InSb alloys, predicting their stability and magnetic behavior across various concentrations, which was not previously reported.

Findings

All structures are energetically stable.

Certain Ti concentrations induce half-metallic ferromagnetism with 100% spin polarization.

Some compositions exhibit metallic behavior, expanding potential applications.

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 $\mu_{\text{B}}$. 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.