Exploring the physical behaviour of some quaternary Heusler systems

This study employs density functional theory (DFT) to investigate the ground state structural, mechanical, electronic, magnetic, and optical properties of quaternary Heusler alloys ZrRuTiIn and ZrRuTiGa. Both compounds exhibit ferromagnetic ground states, with a half-metallic character validated by adherence to the Slater-Pauling rule, demonstrating 100% spin polarization and a calculated magnetic moment of 1 μB. Their chemical and mechanical stability is confirmed through negative cohesive and formation energies, along with favorable elastic constants. The analysis of Pugh’s index and Poisson’s ratio further indicates a ductile nature, making these materials suitable for practical applications.Additionally, the study reveals significant effects of uniform strain on the magnetic properties, including a transition from ferromagnetic to paramagnetic states in ZrRuTiGa. Notably, tetragonal distortions in both alloys lead to strain-induced meta-magnetism, highlighting the tunability of their magnetic characteristics through structural modifications. The optical properties of ZrRuTiIn and ZrRuTiGa, which span the visible to ultraviolet range, suggest promising applications in optoelectronics. Overall, these findings underscore the potential of these quaternary Heusler alloys as multifunctional materials for advanced technological applications.