|Number of page(s)||5|
|Section||Principles, Simulations, Materials: Background|
|Published online||01 September 2009|
The influence of defects and composition on the electronic structure and magnetic properties of shape memory Heusler alloysS. Kulkova1, S. Eremeev1, Q.M. Hu2, C.M. Li2 and R. Yang2
1 Institute of Strength Physics and Materials Science SB RAS, 634021Tomsk, Russia
2 Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 110016 Shenyang, China
Published online: 1 September 2009
The electronic structure and magnetic properties in the Ni2MnZ series, where Z=Al, Ga, In, Sn, Sb, are studied using the first first-principles methods within density functional theory. The formation energies of several kinds of defects (atomic swaps, antisites. vacancies) are estimated. It is shown that Ni-antisites on the Mn sublattice have the lowest formation energy in the investigated series.
Note to the reader:
On page 02017-p2 several mistakes have been corrected on October 19, 2009.
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