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首页> 外文期刊>Physical review >Complex magnetic behavior and high spin polarization in Fe_(3-x)Mn_xSi alloys
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Complex magnetic behavior and high spin polarization in Fe_(3-x)Mn_xSi alloys

机译：Fe_（3-x）Mn_xSi合金的复磁行为和高自旋极化

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摘要

Fe_3Si is a ferromagnetic material with possible applications in magnetic tunnel junctions. When doped with Mn, the material shows a complex magnetic behavior, as suggested by older experiments. We employed the Korringa-Kohn-Rostoker Green-function method within density-functional theory in order to study the alloy Fe_(3-x)Mn_xSi, with 0 ≤ x ≤ 1. Chemical disorder is described within the coherent potential approximation. In agreement with experiment, we find that the Mn atoms align ferromagnetically to the Fe atoms, and that the magnetization and Curie temperature drop with increasing Mn concentration x. The calculated spin polarization P at the Fermi level varies strongly with x, from P = -0.3 at x = 0 (ordered Fe_3Si) through P = 0 at x = 0.28, to P = +1 for x > 0.75; i.e., at high Mn concentrations the system is half metallic. We discuss the origin of the trends of magnetic moments, exchange interactions, Curie temperature, and the spin polarization.
机译：Fe_3Si是一种铁磁材料，可能在磁性隧道结中应用。如较早的实验所建议，当掺有Mn时，材料表现出复杂的磁行为。为了研究0≤x≤1的Fe_（3-x）Mn_xSi合金，我们在密度泛函理论中采用了Korringa-Kohn-Rostoker格林函数方法。在相干势近似下描述了化学无序。与实验一致，我们发现Mn原子与Fe原子呈铁磁排列，并且随着Mn浓度x的增加，磁化强度和居里温度下降。在费米能级上计算出的自旋极化强度P随x变化很大，从x = 0时的P = -0.3（有序Fe_3Si）到x = 0.28时的P = 0到x> 0.75时的P = +1；即，在高锰浓度下，系统是半金属的。我们讨论了磁矩，交换相互作用，居里温度和自旋极化趋势的起源。

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