Effect Of SC Doping on the Electronic Band Structure of Co₂Ti₁₋ₓScₓGe Heusler Alloy

This computational investigation explored the electronic and structural properties of Co₂Ti₁₋ₓScₓGe Heusler alloys using Density Functional Theory (DFT) within the Quantum ESPRESSO framework. The study employed the Generalized Gradient Approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional, ultrasoft pseudopotentials, and optimized k-point meshes to ensure accuracy in electronic structure calculations. Structural optimization was performed for each Sc doping concentration, allowing precise evaluation of lattice relaxation and defect-induced changes. Spin-polarized calculations revealed the influence of Sc substitution on half-metallicity and spin polarization at the Fermi level, highlighting the tunability of electronic and magnetic properties in these alloys. The results demonstrate that Sc doping modifies the band gap and spin polarization, thereby enhancing the spintronic potential of Co-based Heusler alloys. This work provides a theoretical framework for understanding how substitute defects affect electronic behavior, offering valuable insights into the design of advanced spintronic materials.