Catalogue of Flat-Band Stoichiometric Materials

Regnault, Nicolas; Xu, Yuanfeng; Li, Ming-Rui; Ma, Da-Shuai; Jovanovic, Milena; Yazdani, Ali; Parkin, Stuart S. P.; Felser, Claudia; Schoop, Leslie M.; Ong, N. Phuan; Cava, Robert J.; Elcoro, Luis; Song, Zhi-Da; Bernevig, B. Andrei

doi:10.48550/arxiv.2106.05287

Cited by 7 publications

(16 citation statements)

References 115 publications

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“…Similarly, the pyrochlore lattice has also been the focus of theoretical simulation and first-principles calculations [47]. Much work has been done to identify flat-band materials and classify those with bipartite structure-including splitgraph lattices and the Lieb lattice-or with kagomé or pyrochlore sublattices [48]. However, prior to this work, it was not known what other crystal structures, if any, are line-graph lattices.…”

Section: Introductionmentioning

confidence: 99%

Line-graph-lattice crystal structures of stoichiometric materials

Chiu,

Carroll,

Regnault

et al. 2021

Preprint

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The origin of many quantum-material phenomena is intimately related to the presence of flat electronic bands. In quantum simulation, such bands have been realized through line-graph lattices, a class of lattices known to exhibit flat bands. Based on that work, we conduct a high-throughput screening for line-graph lattices among the crystalline structures of the Materials Flatband Database and report on new candidates for line-graph materials and lattice models. In particular, we find materials with line-graph-lattice structures beyond the two most commonly known examples, the kagomé and pyrochlore lattices. We also identify materials which may exhibit flat topological bands. Finally, we examine the various line-graph lattices detected and highlight those with gapped flat bands and those most frequently represented among this set of materials. With the identification of real stoichiometric materials and theoretical lattice geometries, the results of this work may inform future studies of flat-band many-body physics in both condensed matter experiment and theory.

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Section: Introductionmentioning

confidence: 99%

Line-graph-lattice crystal structures of stoichiometric materials

Chiu,

Carroll,

Regnault

et al. 2021

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“…flat bands. In such flat bands the electrons have a high density of states and strong many-body interactions that can lead to unusual non-Fermi liquid behavior and exotic ground states [1][2][3][4][5][6][7]. The most spectacular experimental verifications of these ideas are found in the Moiré materials such as twisted bilayer graphene structures, where unusual magnetism, superconductivity, and the quantum anomalous Hall effect have been reported [8][9][10].…”

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confidence: 99%

“…The most spectacular experimental verifications of these ideas are found in the Moiré materials such as twisted bilayer graphene structures, where unusual magnetism, superconductivity, and the quantum anomalous Hall effect have been reported [8][9][10]. Pyrochlore lattices in 3D and kagome, Lieb and dice lattices in 2D also generate flat electronic bands in simplified theoretical calculations [1][2][3][4][5][6][7]. The basic physical idea is that the destructive interference of electron hopping on these lattices results in electron localization and bands with little dispersion in momentum space.…”

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confidence: 99%

“…Although bulk crystals are 3D, there are many quasi-2D layered compounds where each layer has the desired geometrical arrangement of atoms. A comprehensive approach to identify and classify all compounds that have relatively flat bands in the vicinity of the Fermi energy, and the topological character of these bands was recently reported using the Inorganic Crystal Structure Database (ICSD) and the Topological Quantum Chemistry website [1,4]. The thousands of potential flat band materials identified in the study were grouped further depending on whether the flat bands were due primarily to local atomic wavefunctions (like in many rare earth compounds) or to more extended Bloch-like wavefunctions.…”

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confidence: 99%

“…The thousands of potential flat band materials identified in the study were grouped further depending on whether the flat bands were due primarily to local atomic wavefunctions (like in many rare earth compounds) or to more extended Bloch-like wavefunctions. It is the latter materials that are predicted to host many exotic phenomena such as the fractional quantum Hall effect, unusual magnetism, and unconventional superconductivity [4].…”

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confidence: 99%

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Flat-Band Itinerant Antiferromagnetism in the Kagome Metal CoSn1-xInx

Sales¹,

Meier²,

Parker³

et al. 2022

Preprint

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Destructive interference of electron hopping on the frustrated kagome lattice generates Dirac nodes, saddle points, and flat bands in the electronic structure. The latter provides the narrow bands and a peak in the density of states that can generate correlated electron behavior when the Fermi level lies within them. In the kagome metal CoSn, this alignment is not realized, and the compound is a Pauli paramagnet. Here we show that replacing part of the tin with indium (CoSn1−xInx) moves the Fermi energy into the flat band region, with support from band structure calculations, heat capacity measurements, and angle resolved photoemission spectroscopy. The associated instability results in the emergence of itinerant antiferromagnetism with a Neel temperature up to 30 K. Long range magnetic order is confirmed by neutron diffraction measurements, which indicate an ordered magnetic moment of 0.1-0.2 µB per Co (for x = 0.4). Thus, CoSn1−xInx provides a rare example of an itinerant antiferromagnet with a small ordered moment. This work provides clear evidence that flat bands arising from frustrated lattices in bulk crystals represent a viable route to new physics, evidenced here by the emergence of magnetic order upon introducing a non-magnetic dopant into a non-magnetic kagome metal.

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Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

Guo

Warden

Cava

2022

Preprint

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A previously unreported series of hexagonal-perovskite-based Rb-oxoiridates, Rb5Ir2O9, Rb7Ir3O12, and Rb12Ir7O24, have been synthesized and structurally analyzed via N2-protected single-crystal X-ray diffraction (SC-XRD). These materials exhibit different 1D IrnO3(n+1) chain fragments along their c axes. IrO6 Octahedra and RbOx (x = 6, 8, and 10) polyhedra are their basic building blocks. The IrO6 octahedra are linked via face-sharing, forming Ir2O9 dimers, Ir3O12 trimers, and Ir7O24 heptamers. The nonmagnetic RbOx (x = 6, 8, and 10) polyhedra serve as both bridging units and spacers. Temperature-dependent SC-XRD shows all three to display positive thermal expansion and rules out structural transitions from their triangular symmetries down to 100 K. Density functional theory results suggest semiconducting-like behavior for the title compounds. The flatness of the electronic bands and our structural analysis are of potential interest for understanding and designing 1D quantum materials.

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Catalogue of Flat-Band Stoichiometric Materials

Cited by 7 publications

References 115 publications

Line-graph-lattice crystal structures of stoichiometric materials

Line-graph-lattice crystal structures of stoichiometric materials

Flat-Band Itinerant Antiferromagnetism in the Kagome Metal CoSn1-xInx

Structural Diversity in Oxoiridates with 1D IrnO3(n+1) Chain Fragments and Flat Bands

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