Related papers: Electronic dynamics in long linear and cyclic poly…
The surface bound electronic states of three-dimensional topological insulators, as well as the edge states in two-dimensional topological insulators, are investigated in the presence of a circularly polarized light. The strong coupling…
The low-energy physics of (quasi)degenerate one-dimensional systems is typically understood as the particle-like dynamics of kinks between stable, ordered structures. Such dynamics, we show, becomes highly non-trivial when the ground states…
We derive a material-realistic real-space many-body Hamiltonian for twisted bilayer graphene from first principles, including both single-particle hopping terms for $p_z$ electrons and long-range Coulomb interactions. By disentangling low-…
We unveil that the holey graphyne (HGY), a two-dimensional carbon allotrope where benzene rings are connected by two $-$C$\equiv$C$-$ bonds fabricated recently in a bottom-up way, exhibits topological electronic states. Using…
In a flat band superconductor, bosonic excitations can disperse while unpaired electrons are immobile. To study this strongly interacting system, we construct a family of multi-band Hubbard models with exact eta-pairing ground states in all…
We consider longitudinal nonlinear atomic vibrations in uniformly strained carbon chains with the cumulene structure ($=C=C=)_{n}$. With the aid of ab initio simulations, based on the density functional theory, we have revealed the…
We study the structure of the electronic states and the transport properties of a Kronig-Penney model with weak compositional and structural disorder. Using a perturbative approach we obtain an analytical expression for the localisation…
We report the experimental and theoretical investigation of the growth and of the structure of large carbon clusters produced in a supersonic expansion by a pulsed microplasma source. The absence of a significant thermal annealing during…
Electronic structures and optical excitations in Moebius conjugated polymers are studied theoretically. Periodic and Moebius boundary conditions are applied to the tight binding model of poly(para-phenylene), taking exciton effects into…
Twisted bilayer graphene (TBG) hosts a rich landscape of electronic phases arising from the interplay between strong electron-electron interactions and nontrivial band topology. While the flat bands near zero energy are central to many…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
We simulate the formation of $sp$ carbon chains (carbynes) by thermal decomposition of $sp^2$ carbon heated by a hot discharge plasma, by means of tight-binding molecular dynamics. We obtain and analyze the total quantity of carbynes and…
We perform computer simulations of mechanically linked (poly[2]catenanes, PC) and chemically bonded (bonded rings, BR) pairs of self-avoiding ring polymers in steady shear. We find that BR's develop a novel motif, termed gradient tumbling,…
The structure of cyclo[18]carbon (C$_{18}$), whether in its polyynic form with bond length alternation (BLA) or its cumulenic form without BLA, has long fascinated researchers, even prior to its successful synthesis. Recent studies suggest…
In this paper, we study several structural models of amorphous silicon, and discuss structural and electronic features common to all. We note spatial correlations between short bonds, and similar correlations between long bonds. Such…
We present a theoretical description of the electronic properties of graphene in the presence of disorder, electron-electron interactions, and particle-hole symmetry breaking. We show that while particle-hole asymmetry, long-range Coulomb…
Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a…
Despite its relevance for chemistry, the electronic structure of free carbenes throughout chemical space has not yet been studied in a systematic manner. We explore a large and systematic carbene chemical space consisting of eight thousand…
Owing to the interaction between the layers, the twisted bilayer two-dimensional materials exhibit numerous unique optical and electronic properties different from the monolayer counterpart, and have attracted tremendous interests in…