解开LaFeAsO磁性的挑战
The challenge of unravelling magnetic properties in LaFeAsO
摘要：
第一性原理计算的磁性，并在较小程度上，电子性质的新型LaFeAsO基超导体显示出大量的明显的争议，而不是最弱或强相关的材料。不同的报告不仅在数量上存在分歧，而且在解释该系统中磁相互作用的基本物理学方面也存在分歧。在本文中，我们提出了一个系统的分析，使用四种不同的第一性原理方法，并表明，虽然有一个不寻常的敏感性计算的细节，收敛良好的全电位全电子的结果是完全一致的。是什么使结果如此敏感，系统如此不同，从简单的本地磁矩通过基本的超交换机制相互作用是计算的磁基态的巡回字符，非常软的磁矩和远程相互作用的特点是由一个特定的结构在倒易（而不是真正的）空间。因此，解开磁相互作用的全部丰富性仍然是一个具有挑战性的，但绝对重要的任务。
英文摘要：
First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only do different reports disagree about quantitative values, there is also a schism in terms of interpreting the basic physics of the magnetic interactions in this system. In this paper, we present a systematic analysis using four different first principles methods and show that while there is an unusual sensitivity to computational details, well-converged full-potential all-electron results are fully consistent among themselves. What makes results so sensitive and the system so different from simple local magnetic moments interacting via basic superexchange mechanisms is the itinerant character of the calculated magnetic ground state, where very soft magnetic moments and long-range interactions are characterized by a particular structure in the reciprocal (as opposed to real) space. Therefore, unravelling the magnetic interactions in their full richness remains a challenging, but utterly important task.
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