Chin. Phys. Lett.  2022, Vol. 39 Issue (4): 047402    DOI: 10.1088/0256-307X/39/4/047402
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Screening Promising CsV$_{3}$Sb$_{5}$-Like Kagome Materials from Systematic First-Principles Evaluation
Yutao Jiang1,2†, Ze Yu1,2†, Yuxin Wang1,2, Tenglong Lu1,2, Sheng Meng1,2,3*, Kun Jiang1,3*, and Miao Liu1,3,4*
1Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
2School of Physical Sciences, University of Chinese Academy of Sciences, Beijing 100190, China
3Songshan Lake Materials Laboratory, Dongguan 523808, China
4Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China
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Yutao Jiang, Ze Yu, Yuxin Wang et al  2022 Chin. Phys. Lett. 39 047402
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Abstract The CsV$_{3}$Sb$_{5}$ kagome lattice holds the promise for manifesting electron correlation, topology and superconductivity. However, by far only three CsV$_{3}$Sb$_{5}$-like kagome materials have been experimentally spotted. 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 synthesizable. Moreover, these compounds possess several unique 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 CsV$_{3}$Sb$_{5}$-like materials for investigating or tuning the novel quantum phenomena in kagome lattice.
Received: 01 March 2022      Express Letter Published: 11 March 2022
PACS:  74.25.-q (Properties of superconductors)  
  74.70.Ad (Metals; alloys and binary compounds)  
  71.15.Nc (Total energy and cohesive energy calculations)  
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http://cpl.iphy.ac.cn/10.1088/0256-307X/39/4/047402       OR      http://cpl.iphy.ac.cn/Y2022/V39/I4/047402
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Yutao Jiang
Ze Yu
Yuxin Wang
Tenglong Lu
Sheng Meng
Kun Jiang
and Miao Liu
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