独立和支撑单原子Mn链的非共线磁性
Non-collinear magnetism in freestanding and supported monatomic Mn chains
摘要：
利用第一性原理计算，我们研究了单原子Mn链中非共线磁序的发生。首先，我们专注于独立的锰链，并证明他们表现出显着的非共线基态在大范围的原子间的距离在链中的原子。通过人为改变Mn的原子序数，我们研究了Mn链与Fe和Cr的合金化对磁性基态的影响。随着3d电子数的增加，我们发现一个平滑的过渡，在磁相空间中从反铁磁状态的纯铬链通过制度的非共线基态富锰链的铁磁溶液接近纯铁链的极限。第二，我们研究了在Cu，Pd和Ag的（110）-表面上支撑的Mn链的磁性。我们发现，即使是一个弱的链表面杂化是足以显着改变链中的磁耦合。然而，虽然我们观察到Mn链在Pd（110）上是反铁磁的，但在能量低于反铁磁溶液几meV的Cu（110）和Ag（110）上，Mn链存在弱的非共线磁序。我们解释了敏感的依赖于原子间的距离，化学成分，和它们的环境的基础上的铁磁双交换和反铁磁动力学交换机制之间的竞争锰链的交换相互作用。最后，我们进行了模拟，预测Mn链在Cu（110）和Ag（110）上的非共线磁序可以通过自旋极化扫描隧道显微镜进行实验验证。
英文摘要：
Using first-principles calculations, we study the occurrence of non-collinear magnetic order in monatomic Mn chains. First, we focus on freestanding Mn chains and demonstrate that they exhibit a pronounced non-collinear ground state in a large range of interatomic distances between atoms in the chain. By artificially varying the atomic number of Mn we investigate how the magnetic ground state is influenced by alloying the Mn chains with Fe and Cr. With increasing number of 3d-electrons we find a smooth transition in the magnetic phase space starting from an antiferromagnetic state for pure Cr chains through a regime of non-collinear ground states for Mn-rich chains to a ferromagnetic solution approaching the limit of pure Fe chains. Second, we investigate the magnetism in supported Mn chains on the (110)-surfaces of Cu, Pd, and Ag. We show that even a weak chain-surface hybridization is sufficient to dramatically change the magnetic coupling in the chain. Nevertheless, while we observe that Mn chains are antiferromagnetic on Pd(110), a weak non-collinear magnetic order survives for Mn chains on Cu(110) and Ag(110) a few meV in energy below the antiferromagnetic solution. We explain the sensitive dependence of the exchange interaction in Mn chains on the interatomic distance, chemical composition, and their environment based on the competition between the ferromagnetic double exchange and the antiferromagnetic kinetic exchange mechanism. Finally, we perform simulations which predict that the non-collinear magnetic order of Mn chains on Cu(110) and Ag(110) could be experimentally verified by spin-polarized scanning tunneling microscopy.
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