第一性原理研究Mn2RhZ(Z=In, Sn, Sb)Heusler合金的磁性形状记忆效应

doi:10.3969/j.issn.1000-1565.2019.06.005

河北大学学报(自然科学版) ›› 2019, Vol. 39 ›› Issue (6): 587-593.DOI: 10.3969/j.issn.1000-1565.2019.06.005

第一性原理研究Mn₂RhZ(Z=In, Sn, Sb)Heusler合金的磁性形状记忆效应

张淼¹,张连水²

收稿日期:2019-05-17 出版日期:2019-11-25 发布日期:2019-11-25
作者简介:张淼(1986—),女,河北保定人,河北大学实验师,主要从事光谱分析与材料方向研究. E-mail:mzhanghbu@163.com
基金资助:
国家青年科学基金资助项目(21804030)

First-principle study of magnetic shape memory effect of Mn₂RhZ(Z=In, Sn, Sb)Heusler alloy

ZHANG Miao¹, ZHANG Lianshui²

1.College of Chemistry and Environmental Science, Hebei University, Baoding 071002, China2.College of Physics Science and Technology, Hebei University, Baoding 071002, China

Received:2019-05-17 Online:2019-11-25 Published:2019-11-25

摘要/Abstract

摘要： 运用基于密度泛函理论的第一性原理,对3种 Heusler合金Mn₂RhZ(Z=In, Sn, Sb)的原子占位、晶体结构、晶格畸变和磁学性质等性能进行了研究.结果表明, Hg₂CuTi型结构3种Heusler合金相比Cu₂MnAl型结构表现得更为稳定;在由立方结构至四方结构的变形中,Mn₂RhZ(Z=In, Sn, Sb)分别在c/a=1.38,1.29,1.29处出现总能量的最小值,分别对应稳定的马氏体相;Mn₂RhZ(Z=In, Sn, Sb)的总磁矩主要源于Mn原子磁矩,奥氏体相下Mn₂RhSb合金中的2个Mn原子磁矩呈现反平行耦合,表现出铁磁性,而在奥氏体、马氏体相下Mn₂RhZ(Z=In, Sn)以及马氏体相下Mn₂RhSb合金表现出亚铁磁结构,因而Mn₂RhZ(Z=In, Sn, Sb)是潜在的具有磁性形状记忆效应的合金材料.

关键词: 第一性原理, 马氏体相变, 磁性形状记忆

Abstract: The electronic structure and magnetic structure optimization on cubic austenitic Mn₂RhZ(Z=In, Sn, Sb)alloy in Cu₂MnAl and the Hg₂CuTi type structures have been investigated by using first principle calculations. In the austenitic phase, the Mn₂RhZ(Z=In, Sn, Sb)alloy of Hg₂CuTi type structure is more stable. With the tetragonal distortion, the global energy minimum occurs at c/a=1.38, 1.29, 1.29. The total magnetic moments of Mn₂RhZ(Z=In,Sn,Sb)mainly determined by the anti-parallel aligned Mn(A)and Mn(B)atoms spin moments. The magnetic moments of two Mn atoms in the Mn₂RhSb alloy in the austenite phase exhibit anti-parallel coupling, while the Mn₂RhZ(Z=In, Sn)in austenite and martensite phases and the Mn₂RhSb alloy in martensite phase are ferrimagnetic. The Mn₂RhZ(Z=In, Sn, Sb)alloys are potential materials with significant magnetic shape memory effect.

Key words: first principle calculations, martensitic transformations, magnetic shape memory

中图分类号:

O469

张淼,张连水. 第一性原理研究Mn₂RhZ(Z=In, Sn, Sb)Heusler合金的磁性形状记忆效应[J]. 河北大学学报(自然科学版), 2019, 39(6): 587-593.

ZHANG Miao, ZHANG Lianshui. First-principle study of magnetic shape memory effect of Mn₂RhZ(Z=In, Sn, Sb)Heusler alloy[J]. Journal of Hebei University (Natural Science Edition), 2019, 39(6): 587-593.

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第一性原理研究Mn₂RhZ(Z=In, Sn, Sb)Heusler合金的磁性形状记忆效应

First-principle study of magnetic shape memory effect of Mn₂RhZ(Z=In, Sn, Sb)Heusler alloy

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