Theoretical Investigation of the Properties of Magnetic W-Doped InSb Using TB-mBJ Approximation

Abstract

Our current study employs the spin-polarized density functional theory (DFT) using the all-electron full potential linear augmented plane-wave method (FP-LAPW) to examine the structural, electronic, and magnetic properties of InSb doped with Tungsten (In\(_{{1 - x}}\)W_xSb with x = 0.125, 0.25) in the zinc blende crystal structure. We used, for the electronic exchange and correlation energy, the generalized gradient approximation (GGA) with the Wu-Cohen (WC) functional, improved with the Tran–Blaha modified Becke–Johnson (TB-mBJ) approach for the electronic properties. The obtained results show that this calculation method allows for reliable band gap values. The estimated structural properties match well with existing experimental results. The value of the total magnetic moment is around 3.00 µB for the investigated compounds, and because of their half-metallic ferromagnetic properties, they are regarded prospective candidates for spintronic applications.