论文标题
违反parsimony规则：混合的当地时刻和巡回磁力磁力在fe $ _ {3} $ gen中
Violation of the Rule of Parsimony: Mixed Local Moment and Itinerant Fe Magnetism in Fe$_{3}$GeN
论文作者
论文摘要
由于其多种磁性特性，氮化铁具有相当大的兴趣。我们发现，根据第一原理计算，从Cubic Antiperovskite结构中，相对较小的结构失真以Fe $ _3 $ gen的形式导致异常的磁性行为。特别是，有一个非常不同的磁性行为的Fe位点，特别是具有Fe原子具有稳定的局部时刻的位点，而Fe显示出更为流动行为的特征的位置。这表明了Fe磁性行为在这些氮化物中的显着灵活性，并指出了较小的结构和化学变化可能导致磁性特性发生巨大变化的系统的可能性。结果表明，类似于氧化物钙钛矿材料，通过化学或八面体旋转的应变控制对磁性的调节可能是可行的。然后，这可能会导致调整磁性实现感兴趣的特性的方法，例如调整磁性转变至量子关键方案或与设备感兴趣的元磁过渡的接近度。
Ternary iron nitrides are of considerable interest due to their diverse magnetic properties. We find, based on first principles calculations, that the relatively minor structural distortion from the cubic antiperovskite structure in Fe$_3$GeN leads to unusual magnetic behavior. In particular, there is a separation into Fe sites with very different magnetic behaviors, specifically a site with Fe atoms having a stable local moment and a site where the Fe shows characteristics of much more itinerant behavior. This shows a remarkable flexibility of the Fe magnetic behavior in these nitrides and points towards the possibility of systems where minor structural and chemical changes can lead to dramatic changes in magnetic properties. The results suggest that, analogously to oxide perovskite materials, modulation of magnetic properties via chemical or strain control of octahedral rotation may be feasible. This may then lead to approaches for tuning magnetism to realize properties of interest, for example tuning magnetic transitions to quantum critical regimes or to proximity to metamagnetic transitions of interest for devices.
