The influence of defects and composition on the electronic structure and magnetic properties of shape memory Heusler alloys
The influence of defects and composition on the electronic structure and magnetic properties of shape memory Heusler alloys
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缺陷和成分对形状记忆霍斯勒合金电子结构和磁性能的影响
DOI：
10.1051/esomat/200902017
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发表时间：
2009
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中科院分区：
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用密度泛函理论中的第一性原理方法研究了Ni2MnZ系列(Z=Al，Ga，In，Sn，Sb)的电子结构和磁性。几种缺陷(原子交换、反位)的形成能。职位空缺)是估计的。结果表明，在所研究的系列中，Mn亚晶格上的Ni反位的形成能最低。
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.