Half-Metallic Ferromagnetism in New Half-Heusler Compounds: an Ab Initio Study of CrTiX (X = Si, Ge, Sn, Pb)

In this work, half-metallic (HM) properties of new Half-Heusler (HH) ferromagnetic compounds CrTiX (X = Si, Ge, Sn, Pb) are studied by means of first principle band structure calculation within the framework of density functional theory (DFT). From the spin-polarized calculations using full-potential linearized augmented plane-wave (FP-LAPW)method, we found that all of these compounds are stable in ferromagnetic MgAgAs-type crystal structure. The latticeparameters of CrTiX compounds increase with increasing atomic radius of X atom and ranges from 5.76 to 6.38 Å. The calculated electronic structure of these compounds in MgAgAs-type structure shows that they are HM materials with an integer magnetic moment of 4 μ_B. Densities of states, electronic band structure, and origin of ferromagnetism have been discussed, and robust HM nature of these compounds is analyzed which makes them fascinating compounds for spintronic devices.