A search for half metallicity in half Heusler alloys

The structural, electronic, mechanical, magnetic and thermodynamic properties of XFeBi (X = Hf and Ti) alloys using the density functional theory as implemented in quantum espresso code are investigated. Both alloys are observed to have ferromagnetic character and are also half-metallic with a small band gap in their spin up channel. The magnetic moment of both alloys are also found to obey the Slater-Pauling rule with a magnetic moment of 1μ_B each. Their mechanical properties show that they are ductile in nature and are also mechanically stable. From the results obtained, it is obvious that these materials have the potential of been used as spintronics devices.