Mn induces a 1 × 3 reconstruction in the ferromagnetic L21 Mn2FeGa (001) Surface

The Mn2FeGa compound is an ordered ferrimagnetic Heusler alloy characterized by its unique in- verse magnetostriction and exceptional magnetic properties. In this study, we employ density functional theory (DFT) to conduct a theoretical analysis of the atomic structure of the (001) surface of Mn2FeGa. We utilize the surface energy formalism to systematically evaluate and compare the stability of various surface atomic configurations under different chemical potential conditions. Notably, our investigation identifies three energetically stable surfaces: MnGa-terminated, Ga-terminated, and MnGa2-terminated surfaces, featuring a 3 × 1 surface reconstruction, prevalent under Ga-rich conditions. Understanding the atomic arrangements and surface effects of Mn2FeGa is pivotal for optimizing its properties for specific device applications.