Ab initio study on stability of half-metallic Co-based full-Heusler alloys
Ab initio study on stability of half-metallic Co-based full-Heusler alloys
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DOI：
10.1063/1.2176907
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发表时间：
2006-04
影响因子：
3.2
通讯作者：
Y. Miura;M. Shirai;K. Nagao
中科院分区：
文献类型：
--
作者：
Y. Miura;M. Shirai;K. Nagao
我们对 Co 基全 Heusler 合金进行了第一性原理密度泛函计算，探索了 25 种可能的 Co2YZ 组合（Y=Ti、V、Cr、Mn 和 Fe；Z=Al、Ga、Si、Ge 和 Sn），以阐明与 Co 相关的原子无序的稳定性，因为这种类型的无序被认为会降低 Co2YZ 的自旋极化。我们发现Co和Y原子之间的无序性与Y原子周围的总价电子电荷相关，因为Co和Y原子之间价电子电荷的差异导致每个位点的局部电势形状不同。这意味着Ti基合金在防止Co和Y原子之间的原子无序方面比Cr基、Mn基和Fe基合金更好。根据我们的研究结果，我们提出了稳定的钴基全霍斯勒合金，对于半金属铁磁体具有良好的前景。
We perform the first-principles density functional calculations of Co-based full-Heusler alloys, exploring 25 possible combinations of Co2YZ (Y=Ti, V, Cr, Mn, and Fe; Z=Al, Ga, Si, Ge, and Sn) in order to clarify the stability for the Co-related atomic disorder, because this type of disorder is considered to degrade the spin polarization of Co2YZ. We found that the disorder between Co and Y atoms correlates with the total valence electron charges around Y atom, because a difference in valence electron charges between Co and Y atoms leads to a different shape of the local potential at each site. This means that Ti-based alloys are better than Cr-, Mn-, and Fe-based alloys in preventing the atomic disorder between Co and Y atoms. From our results, we propose stable Co-based full-Heusler alloys with excellent prospects for half-metallic ferromagnets.