FAN Xiaoguang,LIN Jingbo,JIN Yingjiu*.Study of electronic structure and magnetism of full-HeuslerFeMnCrSn alloy based on first-principles calculation[J].Journal of Yanbian University,2018,44(01):27-30.
基于第一性原理的full-Heusler FeMnCrSn合金的电子结构与磁性研究
- Title:
- Study of electronic structure and magnetism of full-Heusler FeMnCrSn alloy based on first-principles calculation
- 分类号:
- O482
- 文献标志码:
- A
- 摘要:
- 利用第一性原理研究四元full-Heusler FeMnCrSn合金的电子结构与磁性,并探讨其半金属特性.计算结果表明: 1)FeMnCrSn合金的结构稳定性不仅与原胞中原子排列有关,还与磁性原子之间的耦合有关.2)合金结构为结构II时能量最低,最为稳定; 合金结构为结构I时合金处于亚稳定状态; 合金结构为结构III时最不稳定.3)合金结构为结构I或II时具有高自旋极化率,而合金结构为结构III时具有低自旋极化率.
- Abstract:
- We investigated the electronic structures, magnetism, and half-metallic properties of quaternary full-Heusler FeMnCrSn alloy by first-principles calculation. Calculated results show that 1)the structural stability of FeMnCrSn is not only related to the atomic ordering in the unit cell, but also related to the magnetic coupling between the magnetic atoms; 2)the alloy with the II-structure has a lowest energy, thus the structure is most stable, the alloy with the I-structure is meta-stable, and the alloy with the III-structure is most unstable; 3)the alloy with the I- and II-structures has high spin-polarization, whereas the spin-polarization is low in the III-structure.
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备注/Memo
收稿日期: 2018-02-12
基金项目: 国家自然科学基金资助项目(11264041)
*通信作者: 金迎九(1969—),男,教授,研究方向为自旋电子学.