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arXiv 2202.05645cond-mat.mtrl-sciphysics.comp-ph
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从系统第一性原理评价中筛选有希望的CsV3Sb5-like kagome材料

Screening promising CsV3Sb5-like kagome materials from systematic first-principles evaluation

Yutao Jiang, Ze Yu, Yuxin Wang, Tenglong Lu, Sheng Meng, Kun Jiang, Miao Liu

摘要:

CsV_3Sb_5 kagome晶格具有表现电子关联、拓扑和超导的前景。然而,到目前为止,只有三个CsV3Sb5类kagome材料已被实验发现。在这项工作中,我们扩大了这个家庭的材料,1386化合物通过元素物种取代,并进一步筛选过程表明,28个有前途的候选人具有优越的热力学稳定性,因此他们是非常有可能被合成。此外,这些化合物具有几个相同的电子结构,并可相应地分为五个非磁性和三个磁性组。我们希望这一工作能极大地扩展CsV3Sb5类材料的相空间,用于研究或调谐kagome晶格中的新量子现象。

英文摘要:

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.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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