Effect of substitutional Sb doping on the structural stability, half-metallicity, elastic properties, electronic properties, and magnetism of the Co₂MnSn full Heusler compound

Abstract

We conducted Density Functional Theory (DFT) calculations using the full potential linearized augmented plane wave (FP-LAPW) method to modify the Fermi level by introducing Sb doping into Co₂MnSn.This was done through the Generalized Gradient Approximation (GGA) and modified Becke-Johnson (mBJ-GGA) formalisms to enhance spin polarization and suggest signs of half-metallicity. For both ferromagnetic and paramagnetic phases, lattice optimization was performed to identify the stable magnetic structure. The results designate that the doped alloys are stable in a ferromagnetic phase with L2₁ structure. The calculated elastic constants suggest that the doped alloys meet the criteria for mechanical stability. The magnetism in these compounds is primarily due to the localized moments on the Mn and Co atoms. According to mBJ-GGA calculations, the total magnetic moment slightly increases with Sb doping. Analysis of the optical constants revealed the optoelectronic properties, confirming semiconducting behavior. Doping elements to achieve half-metallicity is demonstrated to be an effective method for discovering new materials suitable for spintronics applications.