高Tc铁磷族化合物的各向异性、行程和磁阻挫
Anisotropy, Itineracy, and Magnetic Frustration in High-Tc Iron Pnictides
摘要：
使用第一性原理密度泛函理论计算结合从紧束缚表示，动力学平均场论和线性响应理论的洞察力，我们广泛地研究了电子结构和磁相互作用的九个铁磷族化合物代表三个不同的结构类。计算的磁相互作用被发现是短程的，最近的（$J_{1a}$）和次最近的（$J_{2}$）交换常数遵循J_{1a} /2 J_{2} \sim 1的普遍趋势，尽管它们的巡回起源和极端敏感的z-位置的As。这些结果关系到作为稳定超导基态的关键因素的巡游与磁阻挫的讨论。计算出的自旋波色散在Fe平面中显示出强的磁各向异性，与铜酸盐相反。
英文摘要：
Using first-principle density functional theory calculations combined with insight from a tight-binding representation, dynamical mean field theory, and linear response theory, we have extensively investigated the electronic structures and magnetic interactions of nine ferropnictides representing three different structural classes. The calculated magnetic interactions are found to be short-range, and the nearest ($J_{1a}$) and next-nearest ($J_{2}$) exchange constants follow the universal trend of J_{1a}/2J_{2}\sim 1, despite their itinerant origin and extreme sensitivity to the z-position of As. These results bear on the discussion of itineracy versus magnetic frustration as the key factor in stabilizing the superconducting ground state. The calculated spin wave dispersions show strong magnetic anisotropy in the Fe plane, in contrast to cuprates.
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