Theoretical Investigation of the Structural, Electronic, Magnetic, and Mechanical Properties of the Full-Heusler Alloy Co2MnGa

In this study, we employed density functional theory (DFT) to explore the full-Heusler alloy Co2MnGa, focusing on its structural, electronic, magnetic, mechanical, and thermoelectric properties. Using the full-potential linearized augmented plane wave (FP-LAPW) method with the WIEN2K code and generalized gradient approximation (GGA), we achieved a detailed understanding of Co2MnGa. The calculated equilibrium structural parameters including the lattice constant and bulk modulus are in excellent agreement with existing theoretical and experimental data, validating the computational methods used. Electronic structure calculations reveal metallic behavior in the majority spin states and a narrow band gap in the minority spin states, confirming its semi-metallic nature. The alloy exhibits a Seebeck coefficient of 30 µV/K at 300 K and a peak power factor of 0.8 mW/m K2 at 900 K, indicating its potential for thermoelectric applications. The spin-wave stiffness constant (D) is 2.796 meV Å2, and the Curie temperature (TC) is 776.928 K, suggesting strong ferromagnetic characteristics. Mechanical properties, including elastic constants, bulk modulus, and Young’s modulus, show that Co2MnGa maintains stability under various pressures and exhibits anisotropic behavior with a Zener anisotropy factor greater than 1. These results highlight that Co2MnGa is a promising alloy for applications in thermoelectric devices and magnetic materials, offering a strong foundation for future experimental and applied research.