Simultaneous optimization of crystal and magnetic structures: Applications to topological magnetic electrides

1.我们研究了分子晶体中的电子化物相。通过第一性原理计算，我们表明即使在准零维分子晶体中，借助间隙电子也可以实现非平凡的电子拓扑。我们明确地证明了这种拓扑分子晶体的新颖特性，例如多个可解理表面、对机械扰动的中等强度的响应以及高质量的热电性。该工作将电子化合物与分子晶体联系起来，突出了间隙电子在电子拓扑中的积极作用。 2．我们扩大了电子化合物的范围，将过渡金属化合物包括在内。过渡金属，如锰、铁、钴和镍，由于其非标准化合价，传统上不被认为是电子化合物中良好的阳离子候选者。然而，我们表明，由于过渡金属 3d 轨道的相关效应，间隙轨道可以稳定。我们发现这种过渡金属电子化合物表现出高功函数，表明它们与传统电子化合物相比具有稳定性。通过这项研究，我们可以看到电子相关性和电子相之间的相互作用。

1. We studied the electride phase in molecular crystals. By means of first-principles calculations, we showed that nontrivial electronic topology may be realized even in quasi-zero-dimensional molecular crystals, with the aid of interstitial electrons. We explicitly demonstrated the novel properties of such topological molecular crystals, such as multiple cleavable surfaces, moderately strong response to mechanical perturbations, and high-quality thermoelectricity. This work connects electrides with molecular crystals, and highlights the active role of interstitial electrons in electronic topology.2. We expanded the boundary of electrides to include transition metal compounds. Transition metals, like manganese, iron, cobalt, and nickel, are traditionally not considered as good cation candidates in electrides, on account of their nonstandard valence. However, we showed that the interstitial orbitals could be stabilized due to the correlation effects on transition metal 3d orbitals. We found that such transition metal electrides manifest a high work function, suggestive of their stability compared to conventional electrides. Through this study we can see the interplay between electron correlation and electride phases.