Electronic structure and magnetism of the Heusler alloy Mn_2NiA theoretical study of the shape-memory behavior

Luo H.; Liu G.; Meng F.; Li S.; Zhu W.; Wu G.; Zhu X.; Jiang C.

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Electronic structure and magnetism of the Heusler alloy Mn_2NiA theoretical study of the shape-memory behavior

机译：Heusler合金Mn_2Ni的电子结构和磁性形状记忆行为的理论研究

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The electronic structure and magnetism of the Heusler alloy Mn _2NiAl have been studied by first-principles calculations. It is found that the phase transformation from the cubic to the tetragonal structure lowers the total energy, indicating that the martensitic phase is more stable and that a phase transition from austenite to martensite may happen at a lower temperature. Thus, ferromagnetic shape memory effect can be expected to occur in Mn2NiAl or in alloys of similar composition. Mn2NiAl is a ferrimagnet in both the austenitic and martensitic phases. The total spin moments are 1.48 and 1.14 |mB/f.u. for the austenite and martensite, respectively. Because the contribution of Ni to the total moment is small, the total moment is mainly determined by the antiparallel aligned Mn(A) and Mn(B) spin moments.

机译：通过第一性原理计算研究了霍斯勒合金Mn _2NiAl的电子结构和磁性。发现从立方结构到四方结构的相变降低了总能量，表明马氏体相更稳定，并且在较低温度下可能发生从奥氏体到马氏体的相变。因此，可以预期在Mn 2 NiAl或相似组成的合金中会发生铁磁形状记忆效应。 Mn2NiAl既是奥氏体相又是马氏体相。总的自旋力矩为1.48和1.14 | mB / f.u。分别代表奥氏体和马氏体。由于Ni对总力矩的贡献很小，因此总力矩主要由反平行排列的Mn（A）和Mn（B）自旋力矩确定。

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《Physica, B. Condensed Matter》 |2010年第15期|共4页
作者
Luo H.; Liu G.; Meng F.; Li S.; Zhu W.; Wu G.; Zhu X.; Jiang C.;
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正文语种 eng
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Band structure; Heusler alloy; Martensitic transformation;

机译：带状结构;Heusler合金;马氏体相变;

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1. Electronic structure and magnetism of the Heusler alloy Mn_2NiA theoretical study of the shape-memory behavior [J] . Luo H., Liu G., Meng F., Physica, B. Condensed Matter . 2010,第15期

机译：Heusler合金Mn_2Ni的电子结构和磁性形状记忆行为的理论研究
2. Electronic structures and magnetism in the Li_2AgSb-type Heusler alloys, Zr_2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study [J] . X.T. Wang, Y.T. Cui, X.F. Liu, Journal of magnetism and magnetic materials . 2015,第nova期

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3. First-principles study on the structure, magnetism, and electronic properties in inverse Heusler alloy Ti_2FeAl/GaAs(100) heterojunction [J] . Wu Bo, Huang Haishen, Li Ping, Superlattices and microstructures . 2019,第SEPa期

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Electronic structure and magnetism of the Heusler alloy Mn_2NiA theoretical study of the shape-memory behavior

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