Abstract
Using density functional theory with the full-potential linearized augmented plane wave method, we study the structural, electronic and magnetic properties of Ti2FeAl and Ti2NiAl alloys with Hg2CuTi-type structure. These alloys are found to be half-metallic ferrimagnets. In addition, the total magnetic moments of Heusler alloys are Ti2YAl (Y = Fe, Ni) agree with the Slater-Pauling rule (Mtot = Ztot - 18) with respective gap energies of 0.56 eV and 0.44 eV in the spin down channel.
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