论文标题
从系统的第一原理评估中筛选有希望的CSV3SB5样kagome材料
Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation
论文作者
论文摘要
CSV3SB5 Kagome晶格具有表现电子相关性，拓扑和超导的希望。但是，到目前为止，只发现了三种CSV3SB5样的kagome材料。在这项工作中，我们通过元素物种取代将该材料系列扩大到1386种化合物，进一步的筛选过程表明，28名有前途的候选者具有较高的热力学稳定性，因此很可能会合成它们。此外，这些化合物具有多种相同的电子结构，可以归类为五个非磁性和三个磁性组。我们希望这项工作可以大大扩展CSV3SB5样材料的可行相空间，以研究或调整Kagome晶格中的新型量子现象。
CsV3Sb5 kagome lattice holds the promise for manifesting electron correlation, topology and superconducting. However, by far only three CsV3Sb5-like kagome materials have been experimentally spotted. In this work, we enlarge this family of materials to 1386 compounds via element species substitution, and the further screening process suggests that 28 promising candidates have superior thermodynamic stability, hence they are highly likely to be synthesized. Moreover, these compounds possess several identical electronic structures, and can be categorized into five non-magnetic and three magnetic groups accordingly. It is our hope that this work can greatly expand the viable phase space of the CsV3Sb5-like materials for investigating or tuning the novel quantum phenomena in kagome lattice.
