Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor

Abstract

Understanding the interplay between magnetism and the electronic structure is crucial for the development of novel spintronic materials. This study employs density functional theory (DFT) calculations to investigate these properties in cubic Gallium Antimonide (GaSb) doped with Cobalt (Co) (Ga${}_{1-x}$Co${}_x$Sb, $x$=0.03125, 0.0625). Pristine GaSb is a non-magnetic semiconductor, but Co-doping induces magnetization even at low concentrations. Analysis of the density of states (DOS) suggests that p-d hybridization between Sb and Co is responsible for the observed magnetism. From the spin-polarized band structure calculations, we infer that the Co-doped GaSb compound exhibits half-metallic behavior at both concentrations. Furthermore, the mechanical properties of the compounds were studied to determine the bulk moduli, shear moduli, elastic constants, and Poisson’s ratios of the Co-doped GaSb. The calculated bulk modulus indicates that the material’s structural integrity remains unaffected under compressive stresses. Additionally, following the Born-Huang criteria for mechanical stability, the Co-doped GaSb compound was found to be mechanically stable. The values of Poisson’s ratio are indicative of the material’s resistance to shear deformation, further confirming its mechanical stability. These findings highlight the potential of Co-doped GaSb compounds as diluted magnetic semiconductors (DMS) for spintronics applications.