论文标题
响应于FESE的范德华相互作用的晶格扭曲的Ab-Initio研究
Ab-initio investigation of lattice distortions in response to van der Waals interactions in FeSe
论文作者
论文摘要
非常规超导体中的电子结构具有了解动量依赖的配对相互作用和所得超导间隙函数的关键。在基于Fe的高核核化合物中，关于电子分散体，间隙结构和基于铁的超导性的配对机制的$ k_z $依赖性的重要性一直存在争议。在这里，我们介绍了FESE中的范德华相互作用及其与磁性障碍和实际空间结构特性的相互作用的详细研究。使用密度功能理论，我们表明，在研究3维效应（包括非平凡拓扑，FESE $ _ {1-X} $ _ {1-x} $ te $ _x $和FESE $ _ {1-x} $ s $ _x $ systems。另外，在自旋空间平均方法中考虑了顺磁性（PM）障碍的影响。我们的计算表明，PM宽松的结构支持列在列明制度中不同竞争有序的磁性状态的图片，从而产生磁性挫败感。
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been controversial results regarding the importance of the $k_z$ dependence of the electronic dispersion, the gap structure and the pairing mechanisms of iron-based superconductivity. Here, we present a detailed investigation of the van der Waals interaction in FeSe and its interplay with magnetic disorder and real space structural properties. Using density functional theory we show that they need to be taken into account upon investigation of the 3-dimensional effects, including non-trivial topology, of FeSe$_{1-x}$Te$_x$ and FeSe$_{1-x}$S$_x$ systems. In addition, the impact of paramagnetic (PM) disorder is considered within the spin-space average approach. Our calculations show that the PM relaxed structure supports the picture of different competing ordered magnetic states in the nematic regime, yielding magnetic frustration.
