Abstract
The stable structure of Heusler alloy Ti2NiAl and its influence on the electronic structure and magnetic properties were investigated theoretically. It is found that in Ti2NiAl, the L21 and XA structures have similar stabilities, this is related to the competition between the “number of valence electrons” and atomic size effect. L21B type structure can lower the total energy of Ti2NiAl further by 0.04eV/f.u. and has the highest stability, in which Ti and Ni atoms occupy the A, C sites randomly. The energy difference between L21/XA and L21B structures is about 0.04eV/f.u. Different atomic ordering influence the electronic structure obviously. XA type Ti2NiAl is a half-metal with an integral total moment of 3.00 μB/f.u., as has been reported in literature. But this character is destroyed in both L21 and L21B structures. In the stable L21B structure, Ti2NiAl is a normal ferromagnetic metal with a total magnetic moment of 0.84 μB/f.u.
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