Mechano-magnetic properties of bulk and thin-film MxFe4-xN (M = Pd, Ga) nitrides

有大量的基本伽马‘-Fe4N相的衍生物，其中许多已经从实验和理论上研究了迷人的结构和磁/力学性质。在第一个应用阶段，我们建议PdFe3N在高温下发生机械力-磁相变。这种效应以前从未在这些化合物中观察到，因此，我们希望在先进的合成方法的基础上，以第一性原理的电子结构计算为指导，仔细探索其机械和磁性。作为第一个目标，我们将研究整个PdxFe4-xN系列，并分析高温下块状样品不同磁序之间的相互作用。就像Pd取代的化合物一样，整个GaxFe4-xN系列表现出不同磁序之间的竞争，因此在这种情况下也可以预料到不寻常的机械-磁性行为，并需要验证。将对选定的样品进行中子衍射实验，以确定其磁结构。此外，我们还将系统地将相稳定性、弹性和磁性与M_xFe_4-x_N(M=4d元素、Ni族元素和B族元素)的电子结构联系起来。我们的目标是确定另一种稳定的钙钛矿，在那里发生了PdFe3N中所提出的机械-磁性转变。

There is a vast number of derivates of the fundamental gamma'-Fe4N phase, many of which have been investigated both experimentally and theoretically with respect to fascinating structural and magnetic/mechanical properties. Within the first application period, we have suggested a mechano-magnetic transition for PdFe3N at elevated temperatures. Such an effect has never been observed before in these compounds and, thus, we want to carefully explore the mechanical and magnetic properties on the basis of advanced synthetic methods, guided by electronic-structure calculations from first principles. As a first target, we will investigate the entire PdxFe4-xN series and analyze the interplay between different magnetic orderings of the bulk samples at elevated temperatures. Just like the Pd-substituted compounds, the whole GaxFe4-xN series exhibits a competition between different magnetic orderings, so an unusual mechano-magnetic behavior is also to be expected in this case and needs to be verified. Neutron diffraction experiments of selected samples will be carried out to determine the magnetic structures. Furthermore, we will systematically correlate phase stability, elastic and magnetic properties with the electronic structure of MxFe4-xN (M = 4d elements, Ni group elements, as well as B group elements). We aim to identify another stable perovskite where the proposed mechano-magnetic transition as in PdFe3N occurs.