Theoretical investigation of structural and magnetic properties of MnTiX (X = Si, Ge, Se, Te) half-Heusler alloys

The structural, electronic, and magnetic properties of half-Heusler alloys (HHAs) MnTiX (X = Si, Ge, Se, Te) are studied using full potential linearized augmented plane wave (FP-LAPW) method as implemented in Wien2k code which is a well-known code to investigate the physical properties of materials. The geometry optimization calculations for ferromagnetic (FM) and anti-ferromagnetic phases have been performed in order to determine the most stable phase of these materials. The results revealed that FM phase is the most stable, and further calculations (spin band structures and density of states) are carried for FM phase. The obtained results of band structures and density of states show that all considered alloys have half-metallic (HM) behavior with 100% spin polarization at the Fermi level. Furthermore, the exchange coupling of s-d and p-d exchange have also been discussed in detail for these materials.