First-Principles Calculations of the Structural, Electronic and Magnetic Properties of Mn-Doped InSb by Using mBJ Approximation for Spintronic Application

In this work, we have used the first-principle calculations approach based on spin-polarized density functional theory, and predicted the half-metallic behavior of In1-xMnxSb alloys (x = 0.25, 0.50, 0.75). The structural, electronic and magnetic properties of these ternary cubic crystals have been investigated. The electronic exchange-correlation energy has been characterized by the generalized gradient approximation with the WC functional improved by the Tran-Blaha modified Becke-Johnson exchange potential approximation. The calculated formation energy indicates that In1-xMnxSb compounds (at all compositions) are thermodynamically stable, and can be synthesized. Our calculated structural parameters are in good accordance with the available theoretical and experimental data. The ternary alloys In1-xMnxSb are half-metallic ferromagnets with a spin polarization at the Fermi level of 100%. Our investigation shows an antiferromagnetic interaction between Mn-Sb and Mn-In, the total magnetic moment is equal to 4.00 mu(B) for all studied structures. These materials are half-metallic ferromagnets, and thus may be potential candidates for spintronics applications.