Phase stability investigation of X₂TiSn Heusler alloys by density functional theory modeling

Understanding and predicting the phase of a material is essential for accurate materials design, yet this aspect is often overlooked for specific compositions. Density Functional Theory (DFT) provides a framework for modeling and predicting the structural and electronic properties of a given system, but comparing the energy of formation across alternate structural or atomic arrangements must be considered. Using DFT, we conducted an investigation on the X₂TiSn Heusler alloy series, considering the cubic full Heusler, cubic inverse Heusler, and hexagonal D019 structural phases. For each alloy, the total energy, formation energy, equilibrium lattice constant, magnetic moments, spin polarization, and projected density of states were analyzed. The results offer insight on the structural stability, magnetic behavior, and electronic characteristics of the X₂TiSn systems, providing a solid theoretical foundation for future experimental validation and materials design within this class of Heusler compounds.