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Chongqing, China

Zhou Y.,SouthwestUniversity | Chen Y.,SouthwestUniversity | Feng Y.,SouthwestUniversity | Yuan H.,SouthwestUniversity | Chen H.,SouthwestUniversity
European Physical Journal B | Year: 2014

The effect of atomic antisite and swap defects on the electronic and magnetic propertiesof Ti2NiAl inverseHeusler alloy is investigated by the first-principles calculations within densityfunctional theory. In the ordered Ti2NiAl alloy, there are eight antisites and five swapswhich are established by the replacement of an atom by another and the exchange inpositions of atoms, respectively. The NiTi(A) antisite is found to be the most probable defectdue to the lowest formation energy, whereas the least probable defects are theAlTi(A)/Ti(B) andNiAl/Ti(B)antisites as well as Ni-Ti(A) and Al-Ti(B) swaps due to the higher formation energiescompared with NiTi(A) antisite. The TiNi/Al and AlNi antisites as well asAl-Ti(A)/Ni and Ni-Ti(B) swaps are highly unlikely to be formed due to the positive valuesof formation energy. Moreover, we deduce from the relative binding energy of the swap withrespect to their antisites that the Ni prefers atomic antisite to site swap, while Alprefers site swap to atomic antisite. The spin polarization is markedly reduced inNi/AlTi(B)antisite as well as Ni-Ti(A) and Al-Ti(B) swaps due to the occurrence of defect states atthe Fermi level, while a very high spin polarization is obtained for Ni/AlTi(A) antisites and only theNiAl antisiteretains the half-metallicity with a perfect spin polarization. The magnetic moments of allthe likely defected structures decrease in comparison to the ordered Ti2NiAl mainly due to the decreaseof local magnetic moments of the defect atom and its near neighbors. © 2014, EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg. Source

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