Half-metallicity and magnetism of Ti2[formula omitted] Cox[formula omitted] Siy inverse Heusler alloys

Abstract

Half-metallicity and magnetism of Ti2Ni1−x CoxAl1−y Siy, which are obtained by Co/Si substitutions for Ni/Al of inverse Heusler alloy Ti2NiAl, are investigated by first-principle calculations based on density functional theory (DFT). The optimized lattice constants of the doped systems all conform to the Vegard law as the increase of the impurity concentration, and the magnetic moments obey the Slater-Pauling rule when the half-metallicity is retained. The defect formation energies of the codoped systems are lower than those of the monodoped systems due to the charge compensation effects, thus the Co+Si codoping is more favorable in energy than the Co/Si monodoping. Furthermore, for the Co and Si monodoped systems, the Co monodoping retains the minority-spin bandgap unchanged although the Fermi level moves towards high energy region, and the Si monodoping leads to the minority-spin bandgap narrowing and even the loss of half-metallicity at the high concentration, while for the Co+Si codoped systems, the majority of the codoped compounds obviously show more stable half-metallicity and the minority-spin gap get widened. In particular, the minority-spin band gap of the codoped compounds Ti2Ni0.5Co0.5Al0.5Si0.5, Ti2Ni0.25Co0.75Al0.5Si0.5, and Ti2NiCo Al0.25Si0.75 are widened distinctly and their Fermi level are adjusted to the middle of the minority-spin gap, indicating that they possess robust half-metallicity and thus they are promising candidates for spintronics applications.