The physics of flat band is novel and rich but difficult to access. In this regard, recently twisting of bilayer van der Waals (vdW)-bounded two-dimensional (2D) materials has attracted much attention, because the reduction of Brillouin zone will eve
ntually lead to a diminishing kinetic energy. Alternatively, one may start with a 2D Kagome lattice, which already possesses flat bands at the Fermi level, but unfortunately these bands connect quadratically to other (dispersive) bands, leading to undesirable effects. Here, we propose, by first-principles calculation and tight-binding modeling, that the same bilayer twisting approach can be used to isolate the Kagome flat bands. As the starting kinetic energy is already vanishingly small, the interlayer vdW potential is always sufficiently large irrespective of the twisting angle. As such the electronic states in the (connected) flat bands become unstable against a spontaneous Wigner crystallization, which is expected to have interesting interplays with other flat-band phenomena such as novel superconductivity and anomalous quantum Hall effect.
The phase transition between type-I and type-II Dirac semimetals will reveal a series of significant physical properties because of their completely distinct electronic, optical and magnetic properties. However, no mechanism and materials have been p
roposed to realize the transition to date. Here, we propose that the transition can be realized in two-dimensional (2D) materials consisting of zigzag chains, by tuning external strains. The origination of the transition is that some orbital interactions in zigzag chains vary drastically with structural deformation, which changes dispersions of the corresponding bands. Two 2D nanosheets, monolayer PN and AsN, are searched out to confirm the mechanism by using first-principles calculations. They are intrinsic type-I or type-II Dirac materials, and transit to another type of Dirac materials by external strains. In addition, a possible routine is proposed to synthesize the new 2D structures.
Nodal chain is a typical topological phase in nodal line semimetals. Here, we propose a new topological phase -- interlocking nodal chains, in which two sets of nodal chains are interlocked each other. It includes one- (1D), two- (2D) and three-dimensional (3
Exotic links and chains attract interests across various disciplines including mathematics, biology, chemistry and physics. Here, we propose that topological Hopf-chain networks, consisting of one-, two- and three-dimensional (3D) Hopf chains, can be
found in the momentum space. These networks can be evolved from a 3D triple-points phase by varying symmetries of a four-band model. Moreover, we identify that the Hopf-chain networks exist in a family of crystals Sc3XC (X = Al, Ga, In, Tl). The crystals are 3D triple-points metals, and transit to topological metals with Hopf-chain networks under strains. These novel Hopf networks exhibit unique Landau levels and magneto-transport properties.
Coexistence of topological elements in a topological metal/semimetal (TM) has gradually attracted attentions. However, the non-topological factors always mess up the Fermi surface and cover interesting topological properties. Here, we find that Ba3Si
4 is a clean TM in which coexists nodal-chain network, intersecting nodal rings (INRs) and triple points, in the absence of spin-orbit coupling (SOC). Moreover, the nodal rings in the topological phase exhibit diverse types: from type-I, type-II to type-III rings according to band dispersions. All the topological elements are generated by crossings of three energy bands, and thus they are correlated rather than mutual independence. When some structural symmetries are eliminated by an external strain, the topological phase evolves into another phase including Hopf link, one-dimensional nodal chain and new INRs.
Topological metal/semimetals (TMs) have emerged as a new frontier in the field of quantum materials. A few two-dimensional (2D) boron sheets have been suggested as Dirac materials, however, to date TMs made of three-dimensional (3D) boron structures
have not been found. Herein, by means of systematic first principles computations, we discovered that a rather stable 3D boron allotrope, namely 3D-alpha boron, is a nodal-chain semimetal. In the momentum space, six nodal lines and rings contact each other and form a novel spindle nodal chain. This 3D-alpha boron can be formed by stacking 2D wiggle alpha boron sheets, which are also nodal-ring semimetals. In addition, our chemical bond analysis revealed that the topological properties of the 3D and 2D boron structures are related to the pi bonds between boron atoms, however, the bonding characteristics are different from those in the 2D and 3D carbon structures.
Interaction in a flat band is magnified due to the divergence in the density of states, which gives rise to a variety of many-body phenomena such as ferromagnetism and Wigner crystallization. Until now, however, most studies of the flat band physics
are based on model systems, making their experimental realization a distant future. Here, we propose a class of systems made of real atoms, namely, carbon atoms with realistic physical interactions (dubbed here as Kagome graphene/graphyne). Density functional theory calculations reveal that these Kagome lattices offer a controllable way to realize robust flat bands sufficiently close to the Fermi level. Upon hole doping, they split into spin-polarized bands at different energies to result in a flat-band ferromagnetism. At a half filling, this splitting reaches its highest level of 768 meV. At smaller fillings, e.g., when { u}=1/6, on the other hand, a Wigner crystal spontaneously forms, where the electrons form closed loops localized on the grid points of a regular triangular lattice. It breaks the translational symmetry of the original Kagome lattice. We further show that the Kagome lattices exhibit good mechanical stabilities, based on which a possible route for experimental realization of the Kagome graphene is also proposed.
The enchanting Dirac fermions in graphene stimulated us to seek for other two-dimensional (2D) Dirac materials, and boron monolayers may be a good candidate. So far, a number of monolayer boron sheets have been theoretically predicted, and three have
been experimentally prepared. However, none of them possesses Dirac electrons. Herein, by means of density functional theory (DFT) computations, we identified a new boron monolayer, namely hr-sB, with two types of Dirac fermions coexisting in the sheet: one type is related to Dirac nodal lines traversing Brillouin zone (BZ) with velocities approaching 106 m/s, the other is related to tilted semi-Dirac cones with strong anisotropy. This newly predicted boron monolayer consists of hexagon and rhombus stripes. With an exceptional stability comparable to the experimentally achieved boron sheets, it is rather optimistic to grow hr-sB on some suitable substrates such as the Ag (111) surface. The unique electronic properties induced by special bond characteristics also imply that this boron monolayer may be a good superconductor.
