Screening two-dimensional materials with topological flat bands

Liu, Hang; Meng, Sheng; Liu, Feng

doi:10.1103/physrevmaterials.5.084203

Title: Screening two-dimensional materials with topological flat bands

Journal Article · 15 August 2021 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.5.084203 · OSTI ID:1849538

Liu, Hang ^[1]; Meng, Sheng ^[2];

^[3]

Univ. of Utah, Salt Lake City, UT (United States); Songshan Lake Materials Laboratory, Guangdong (China); Chinese Academy of Sciences (CAS), Beijing (China); OSTI
Songshan Lake Materials Laboratory, Guangdong (China); Chinese Academy of Sciences (CAS), Beijing (China)
Univ. of Utah, Salt Lake City, UT (United States)

The topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely hindered by the lack of materials realization. In this study, by screening materials from a first-principles materials database, we identify a group of two-dimensional materials with TFBs near the Fermi level, covering some simple line-graph and generalized line-graph FB lattice models. These include the kagome sublattice of O in $Ti O_{2}$ yielding a spin-unpolarized TFB, and that of V in ferromagnetic $V_{3} F_{8}$ yielding a spin-polarized TFB. The monolayer ${Nb}_{3} Te {Cl}_{7}$ and its counterparts from element substitution are found to be breathing-kagome-lattice crystals. The family of monolayer $II I_{2} V I_{3}$ compounds exhibit a TFB representing the coloring-triangle lattice model. $Re F_{3}$ , $Mn F_{3}$ , and $Mn {Br}_{3}$ are all predicted to be diatomic-kagome-lattice crystals, with TFB transitions induced by atomic substitution. Finally, $Hg F_{2}$ , $Cd F_{2}$ , and $Zn F_{2}$ are discovered to host dual TFBs in the diamond-octagon lattice. Our findings pave the way to further experimental exploration of eluding FB materials and properties.

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Research Organization:: Univ. of Utah, Salt Lake City, UT (United States)

Sponsoring Organization:: Chinese Academy of Sciences; National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-04ER46148

OSTI ID:: 1849538

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 8 Vol. 5; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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