Quantum chemical high-throughput screenings of compound libraries for the identifications of materials with the desired properties have emerged as beneficial tools to accelerate the discoveries of compounds of interest. The quantum chemical high-throughput screenings of compound libraries require the definitions of reliable descriptors enabling relationships between the observed physical properties and the computed electronic structures. The desire to enhance the discoveries of materials showing electronic instabilities which are related to possible metal-to-superconductor transitions stimulated our impetus to probe the feasibility of a descriptor for the identifications of materials with the aforementioned electronic instabilities in the forms of flat bands crossing the Fermi levels. To evaluate the reliability of the projected descriptor based on the flat band/steep band scenario for superconductors, we inspected the characteristics of the electronic band structures near the Fermi levels for a series of chalcogenide superconductors, whose electronic structures were computed and analyzed by means of first-principles-based high-throughput techniques.

中文翻译：

---

潜在硫族化物超导体的费米能级特征

化合物文库的量子化学高通量筛选用于鉴定具有所需性质的材料已成为加速研究目标化合物的有益工具。化合物库的量子化学高通量筛选需要可靠描述子的定义，才能使观察到的物理性质与计算出的电子结构之间建立联系。增强发现与可能的金属-超导体跃迁有关的电子不稳定性的材料的发现的渴望激发了我们的动力，以探查用于识别上述电子不稳定性的材料的描述符的可行性，所述材料具有跨越电子的平坦带的形式。费米水平。在超导体的平带/陡带情况下，我们检查了一系列硫族化物超导体在费米能级附近的电子能带结构的特性，这些电子结构是通过基于第一原理的高通量技术计算和分析的。