Density functional theory study of the magnetic moment of solute Mn in bcc Fe
Density functional theory study of the magnetic moment of solute Mn in bcc Fe
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DOI：
10.1103/physrevb.98.024418
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发表时间：
2018-07-20
影响因子：
3.7
通讯作者：
Wenman, M. R.
中科院分区：
文献类型：
--
作者：
King, D. J. M.;Middleburgh, S. C.;Wenman, M. R.
α-Fe 中锰的实验测量值与理论计算值之间存在无法解释的差异。在这项研究中，我们使用密度泛函理论表明这种差异可能是由于 Fe 结构中 Mn 原子的局部应变环境造成的。实验发现，铁磁耦合具有亚稳态，可以通过 2% 的静水压应变来稳定。还讨论了Mn浓度、空位和间隙缺陷对Mn磁矩的影响。研究发现，Mn 与 Fe 的基态反铁磁 (AFM) 耦合需要相邻原子沿 <111> 进行长程拉伸弛豫，而在存在其他 Mn 原子的情况下，这会受到阻碍。空位和 Fe 间隙缺陷可以稳定 AFM 耦合，但预计不会对平均测量磁矩产生很大影响。
An unexplained discrepancy exists between the experimentally measured and theoretically calculated magnetic moments of Mn in alpha-Fe. In this study, we use density functional theory to suggest that this discrepancy is likely due to the local strain environment of a Mn atom in the Fe structure. The ferromagnetic coupling, found by experiment, was shown to be metastable and could be stabilized by a 2% hydrostatic compressive strain. The effects of Mn concentration, vacancies, and interstitial defects on the magnetic moment of Mn are also discussed. It was found that the ground-state, antiferromagnetic (AFM) coupling of Mn to Fe requires long-range tensile relaxations of the neighboring atoms along < 111 > which is hindered in the presence of other Mn atoms. Vacancies and Fe interstitial defects stabilize the AFM coupling but are not expected to have a large effect on the average measured magnetic moment.