First principle study of scandium-based novel ternary half Heusler ScXGe (X = Mn and Fe) alloys: insight into the spin-polarized structural, electronic, and magnetic properties.

ABSTRACT

The structural, electronic, and magnetic properties of novel half-Heusler alloys ScXGe (X = Mn, Fe) are investigated using the first principle full potential linearized augmented plane wave approach based on density functional theory (DFT). To attain the desired outcomes, we employed the exchange-correlation frameworks, specifically the local density approximation in combination with Perdew, Burke, and Ernzerhof's generalized gradient approximation plus the Hubbard U parameter method (GGA + U) to highlight the strong exchange-correlation interaction in these alloys. The structural parameter optimizations, whether ferromagnetic (FM) or nonmagnetic (NM), reveal that all ScXGe (where X = Mn, Fe) Heusler alloys attain their lowest ground state energy during FM optimization. The examination of the electronic properties of these alloys reveals their metallic character in both the spin-up and spin-down channels. The projected densities of states indicate that bonding is achieved through the hybridization of p-d and d-d states in all of the compounds. The investigation of the magnetic properties in ScXGe (where X = Mn, Fe) compounds indicates pronounced stability in their ferromagnetic state. Notably, the Curie temperatures for ScXGe (X = Mn, Fe) are determined to be 2177.02 K and 1656.09 K, respectively. The observation of metallic behavior and the strong ferromagnetic characteristics in ScXGe (X = Mn, Fe) half-Heusler alloys underscores their potential significance in the realm of spintronic devices. Consequently, our study serves as a robust foundation for subsequent experimental validation.