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

1.研究了分子晶体中的带电相。通过第一性原理计算表明，即使在准零维分子晶体中，借助于间隙电子，也可以实现非平凡的电子拓扑。我们明确展示了这种拓扑分子晶体的新性质，如多个可解理的表面，对机械扰动的适度强烈的响应，以及高质量的热电性。这项工作将电子与分子晶体连接起来，并突出了间隙电子在电子拓扑中的活跃作用。我们将电子的范围扩大到包括过渡金属化合物。过渡金属，如锰、铁、钴和镍，由于其非标准价态，传统上不被认为是电子材料中良好的阳离子候选者。然而，我们发现，由于过渡金属3d轨道的关联效应，间隙轨道是稳定的。我们发现这种过渡金属电极表现出较高的功函数，这表明与传统的电极相比，它们具有更高的稳定性。通过这项研究，我们可以看到电子关联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.