东北大学学报（自然科学版）

东北大学学报(自然科学版) ›› 2010, Vol. 31 ›› Issue (1): 43-46.DOI: -

• 论著 • 上一篇    下一篇

Ni_2MnIn合金电子结构和微观磁性的第一原理计算

黄震威;蔡军;王刚;王沿东;   

  1. 东北大学材料各向异性与织构教育部重点实验室;华北电力大学核科学与工程学院;
  • 收稿日期:2013-06-20 修回日期:2013-06-20 出版日期:2010-01-15 发布日期:2013-06-20
  • 通讯作者: -
  • 作者简介:-
  • 基金资助:
    国家自然科学基金资助项目(50725102;50871027;50801047)

An ab-initio study of electron structure and micro-magnetism of Ni2MnIn alloy

Huang, Zhen-Wei (1); Cai, Jun (2); Wang, Gang (1); Wang, Yan-Dong (1)   

  1. (1) Key Laboratory for Anisotropy and Texture of Material, Northeastern University, Shenyang 110004, China; (2) School of Nuclear Science and Engineering, North China Electric Power University, Beijing 102206, China
  • Received:2013-06-20 Revised:2013-06-20 Online:2010-01-15 Published:2013-06-20
  • Contact: Wang, Y.-D.
  • About author:-
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摘要： 利用基于密度泛函理论的第一原理赝势法,研究了Ni2MnIn合金Heusler结构和四方马氏体结构的晶体结构参数、电子结构及微观磁性特征.通过对能带、各原子轨道磁矩和分波态密度(PDOS)的计算分析,发现二种结构中各原子的原子轨道磁矩、元胞轨道磁矩、元胞体积均变化不明显,两相均具有明显自旋极化现象.计算表明:四方马氏体相变导致Ni2MnIn元胞费米能下降0.495eV;Ni2MnIn结构中,In原子具有弱抗磁性,晶胞磁矩为Mn原子轨道磁矩所主导,约占元胞总轨道磁矩85%,Ni原子轨道磁矩贡献约占元胞总轨道磁矩15%.理论计算结果与其他理论值进行了对比.

关键词: Ni2MnIn, 晶体结构, 磁结构, PDOS, 第一原理

Abstract: The electronic structure, magnetic moment, crystal structure parameters and characteristics of microscopic magnetism of Ni2MnIn Heusler alloy and tetragonal martensite(c/a=1.429) were studied theoretically via ab-initio pseudo-potential calculation based on density functional theory. Analyses of the bands, atomic magnetic moments and partial electron density of state (PDOS) showed that no obvious change is found in atomic orbital magnetic moment, unit cell's orbital magnetic moment and cell volume of each and every element in the Ni2MnIn Heusler alloy and tetragonal martensite; and the spin polarization is found in both phases as above. Calculated results showed that in the Ni2MnIn phase, the atomic orbital magnetic moment of Mn dominates the unit cell's magnetic moment, i.e., about 85% of the total magnetic moments of unit cells. The contribution of Ni to the total cell's magnetic moments is about 15%. As to the In atoms, they show a weak diamagnetism in both phases. In particular, the phase transformation of tetragonal martensite results in the decrease in Fermi energy of Ni2MnIn unit cells by 0.495eV. The theoretically calculated results were compared with other theoretic values.

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