Theoretical prediction of shape memory behavior and ferrimagnetism in Mn2NiIn
Theoretical prediction of shape memory behavior and ferrimagnetism in Mn2NiIn
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DOI：
10.1063/1.3116618
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发表时间：
2009-04
影响因子：
4
通讯作者：
A. Chakrabarti;S. R. Barman
中科院分区：
文献类型：
--
作者：
A. Chakrabarti;S. R. Barman
用密度泛函理论研究表明，在Mn2NiIn中，从立方结构到四方结构的相变导致总能量降低，表明发生了马氏体相变。结构相变几乎是体积守恒，这是形状记忆合金的一个特点。磁性基态为亚铁磁性，具有反平行的Mn自旋矩，马氏体相的总自旋磁化强度为0.51μB。因此，我们预测，Mn2NiIn的行为将类似于磁性形状记忆合金。用自旋极化态密度解释了电子结构和磁性。
Using density functional theory, we show that in Mn2NiIn a phase transition from cubic to tetragonal structure results in a lowering of the total energy, indicating occurrence of martensitic phase transition. The structural phase transition is nearly volume conserving, which is a characteristic of a shape memory alloy. The magnetic ground state is ferrimagnetic with antiparallel Mn spin moments and the total spin magnetization is 0.51μB in the martensitic phase. Thus, we predict that Mn2NiIn would behave like a magnetic shape memory alloy. The electronic structure and magnetic properties are explained by the spin polarized density of states.