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It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio…
Semimetals, in which conduction and valence bands touch but do not form Fermi surfaces, have attracted considerable interest for their anomalous properties starting with the discovery of Dirac matter in graphene and other two-dimensional…
Nodal line semimetals are characterized by symmetry-protected band crossing lines and are expected to exhibit nontrivial electronic properties. Connections of the multiple nodal lines, resulting in nodal nets, chains, or links, are…
We predict a new three-dimensional (3D) boron allotrope based on systematic first-principles electronic structure calculations. This allotrope can be derived by substituting each carbon atom in a hexagonal diamond lattice with a B$_{4}$…
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…
Based on first-principles calculations and symmetry analysis, we propose that a transition metal rutile oxide, in particular $\beta'$-PtO$_2$, can host a three-dimensional topological Dirac semimetal phase. We find that $\beta'$-PtO$_2$…
Carbon has numerous one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) allotropic structures. The study of carbon materials has been a major focus of material science and condensed matter physics. Previous studies have…
Graphene is known as a two-dimensional Dirac semimetal, in which electron states are described by the Dirac equation of relativistic quantum mechanics. Three-dimensional analogues of graphene are characterized by Dirac points or lines in…
Owing to the natural compatibility with current semiconductor industry, silicon allotropes with diverse structural and electronic properties provide promising platforms for the next-generation Si-based devices. After screening 230…
Topological semimetal phases in two-dimensional (2D) materials have gained widespread interest due to their potential applications in developing nanoscale devices. Despite the prediction of the Dirac/Weyl points in a wide variety of 2D…
Topological semimetals in three dimensions display band-touchings at points (Weyl or Dirac semimetals) or nodal lines in the Brillouin zone. Weyl semimetals can occur with internal symmetries only (time-reversal ${\cal T}$, charge…
Three-dimensional (3D) Weyl and Dirac semimetals garner considerable attention in condensed matter physics due to the exploration of entirely new topological phases and related unconventional surface states. Nodal line and ring semimetals…
Topological metals and semimetals are new states of matter which attract great interest in current research. Here, based on first-principles calculations and symmetry analysis, we propose that the family of titanium-based compounds Ti3X…
Previously known three-dimensional Dirac semimetals (DSs) occur in two types -- topological DSs and nonsymmorphic DSs. Here we present a novel three-dimensional DS that exhibits both features of the topological and nonsymmorphic DSs. We…
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…
In the search for stable topological semimetals with clean band profiles, we have screened all the 3$d$ metal-intercalated transition-metal dichalcogenides (3dI-TMDCs) by performing hybrid-functional-based ab initio calculations. Two…
Three-dimensional (3D) topological Dirac semimetals (TDSs) represent a novel state of quantum matter that can be viewed as '3D graphene'. In contrast to two-dimensional (2D) Dirac fermions in graphene or on the surface of 3D topological…
In topological semimetals the Dirac points can form zero-dimensional and one-dimensional manifolds, as predicted for Dirac/Weyl semimetals and topological nodal line semimetals, respectively. Here, based on first-principles calculations, we…
Topological semimetals, including Dirac semimetals, Weyl semimetals, and nodal line semimetals, receive enormous research interest due to their intrinsic topological nature and fascinating properties. In present work, with the help of…
The realization of Dirac and Weyl physics in solids has made topological materials one of the main focuses of condensed matter physics. Recently, the topic of topological nodal line semimetals, materials in which Dirac or Weyl-like…