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Register a new userFlat bands with band crossings enforced by symmetry representation
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Flat bands have band crossing points with other dispersive bands in many systems including the canonical flat band models in the Lieb and kagome lattices. Here we show that some of such band degeneracy points are unavoidable because of the symmetry representation (SR) of the flat band under unitary symmetry. We refer to such a band degeneracy point of flat bands as a SR-enforced band crossing. SR-enforced band crossing is distinct from the conventional band degeneracy protected by symmetry eigenvalues or topological charges in that its protection requires both specific symmetry representation and band flatness of the flat band, simultaneously. Even $n$-fold rotation $C_n$ ($n=2,3,4,6$) symmetry, which cannot protect band degeneracy without additional symmetries due to its abelian nature, can protect SR-enforced band crossings in flat band systems. In two-dimensional flat band systems with $C_n$ symmetry, when the degeneracy of a SR-enforced band crossing is lifted by a $C_n$ symmetry-preserving perturbation, we obtain a nearly flat Chern band. Our theory not only explains the origin of the band crossing points of FBs existing in various models, but also gives a strict no-go theorem for isolated FBs in a given lattice arising from the SR.
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In this work, we develop a systematic method of constructing flat-band models with and without band crossings. Our construction scheme utilizes the symmetry and spatial shape of a compact localized state (CLS) and also the singularity of the flat-band wave function obtained by a Fourier transform of the CLS (FT-CLS). In order to construct a flat-band model systematically using these ingredients, we first choose a CLS with a specific symmetry representation in a given lattice. Then, the singularity of FT-CLS indicates whether the resulting flat band exhibits a band crossing point or not. A tight-binding Hamiltonian with the flat band corresponding to the FT-CLS is obtained by introducing a set of basis molecular orbitals, which are orthogonal to the FT-CLS. Our construction scheme can be systematically applied to any lattice so that it provides a powerful theoretical framework to study exotic properties of both gapped and gapless flat bands arising from their wave function singularities.
We identify all symmetry-enforced band crossings in nonmagnetic orthorhombic crystals with and without spin-orbit coupling and discuss their topological properties. We find that orthorhombic crystals can host a large number of different band degeneracies, including movable Weyl and Dirac points with hourglass dispersions, fourfold double Weyl points, Weyl and Dirac nodal lines, almost movable nodal lines, nodal chains, and topological nodal planes. Interestingly, spin-orbit coupled materials in the space groups 18, 36, 44, 45, and 46 can have band pairs with only two Weyl points in the entire Brillouin zone. This results in a simpler connectivity of the Fermi arcs and more pronounced topological responses than in materials with four or more Weyl points. In addition, we show that the symmetries of the space groups 56, 61, and 62 enforce nontrivial weak $mathbb{Z}_2$ topology in materials with strong spin-orbit coupling, leading to helical surface states. With these classification results in hand, we perform extensive database searches for orthorhombic materials crystallizing in the relevant space groups. We find that Sr$_2$Bi$_3$ and Ir$_2$Si have bands crossing the Fermi energy with a symmetry-enforced nontrivial $mathbb{Z}_2$ invariant, CuIrB possesses nodal chains near the Fermi energy, Pd$_7$Se$_4$ and Ag$_2$Se exhibit fourfold double Weyl points, the latter one even in the absence of spin-orbit coupling, whereas the fourfold degeneracies in AuTlSb are made up from intersecting nodal lines. For each of these examples we compute the ab-initio band structures, discuss their topologies, and for some cases also calculate the surface states.
Nonsymmoprhic symmetries, such as screw rotations or glide reflections, can enforce band crossings within high-symmetry lines or planes of the Brillouin zone. When these band degeneracies are close to the Fermi energy, they can give rise to a number of unusual phenomena: e.g., anomalous magnetoelectric responses, transverse Hall currents, and exotic surface states. In this paper, we present a comprehensive classification of such nonsymmorphic band crossings in trigonal materials with strong spin-orbit coupling. We find that in trigonal systems there are two different types of nonsymmorphic band degeneracies: (i) Weyl points protected by screw rotations with an accordion-like dispersion, and (ii) Weyl nodal lines protected by glide reflections. We report a number of existing materials, where these band crossings are realized near the Fermi energy. This includes Cu2SrSnS4 and elemental tellurium (Te), which exhibit accordion Weyl points; and the tellurium-silicon clathrate Te16Si38, which shows Weyl nodal lines. The ab-initio band structures and surface states of these materials are studied in detail, and implications for experiments are briefly discussed.
We show that for two-band systems nonsymmorphic symmetries may enforce the existence of band crossings in the bulk, which realize Fermi surfaces of reduced dimensionality. We find that these unavoidable crossings originate from the momentum dependence of the nonsymmorphic symmetry, which puts strong restrictions on the global structure of the band configurations. Three different types of nonsymmorphic symmetries are considered: (i) a unitary nonsymmorphic symmetry, (ii) a nonsymmorphic magnetic symmetry, and (iii) a nonsymmorphic symmetry combined with inversion. For nonsymmorphic symmetries of the latter two types, the band crossings are located at high-symmetry points of the Brillouin zone, with their exact positions being determined by the algebra of the symmetry operators. To characterize these band degeneracies we introduce a emph{global} topological charge and show that it is of $mathbb{Z}_2$ type, which is in contrast to the emph{local} topological charge of Fermi points in, say, Weyl semimetals. To illustrate these concepts, we discuss the $pi$-flux state as well as the SSH model at its critical point and show that these two models fit nicely into our general framework of nonsymmorphic two-band systems.
On the basis of the molecular-orbital representation which describes generic flat-band models, we propose a systematic way to construct a class of flat-band models with finite-range hoppings that have topological natures. In these models, the topological natures are encoded not into the flat band itself but into the dispersive bands touching the flat band. Such a band structure may become a source of exotic phenomena arising from the combination of flat bands, topology and correlations.
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