Related papers: Electronic dynamics in long linear and cyclic poly…
Spectral and transport properties of electrons in confined phosphorene systems are investigated in a five hopping parameter tight-binding model, using analytical and numerical techniques. The main emphasis is on the properties of the…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
Flat-band topologies and localizations in non-interacting systems are extensively studied in different quantum and classical-wave systems. Recently, the exploration on the novel physics of flat-band localizations and topologies in…
Understanding and tuning correlated states is of great interest and significance to modern condensed matter physics. The recent discovery of unconventional superconductivity and Mott-like insulating states in magic-angle twisted bilayer…
The geometric, electronic and magnetic properties of silicene-related systems present the diversified phenomena through the first-principles calculations. The critical factors, the group-IV monoelements, buckled/planar structures, stacking…
We report diffusion quantum Monte Carlo (DMC) calculations of the quasiparticle and excitonic gaps of hydrogen-terminated oligoynes and polyyne. The electronic gaps are found to be very sensitive to the atomic structure in these systems. We…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
We present the first numerically exact study of self-trapped, a.k.a. soliton, states of electrons that form in materials with strong quadratic coupling to the phonon coordinates. Previous studies failed to observe predictions based on the…
The study continues the previous development [MATCH, 72 (2014) 39-73] of the perturbative approach to relative stabilities of pi-electron systems of conjugated hydrocarbons modeled as sets of weakly-interacting initially-double (C=C) bonds.…
The tight-binding model is closely associated with the modified random-phase approximation to thoroughly explore the electron-electron interactions in trilayer AB-stacked graphene. The intralayer and interlayer atomic/Coulomb interactions…
Charge carriers in organic semiconductors form polarons, which are self-localized states stabilized by interactions with their environment. Using a dielectric-stabilized tight-binding model parameterized from first-principles calculations,…
Highly-excited single-particle states in nuclei are coupled with the excitations of a more complex character, first of all with collective phonon-like modes of the core. In the framework of the quasiparticle-phonon model we consider the…
The interaction of two excited hydrogen atoms in metastable states constitutes a theoretically interesting problem because of the quasi-degenerate 2P_{1/2} levels which are removed from the 2S states only by the Lamb shift. The total…
Polymers with active segments constitute prospective future materials and are used as a model for some biological systems such as chromatin. The directions of the active forces are typically introduced with temporal or spatial correlations…
The recent discovery of methods to isolate graphene, a one-atom-thick layer of crystalline carbon, has raised the possibility of a new class of nano-electronics devices based on the extraordinary electrical transport and unusual physical…
In scenarios where electrons are confined to a flat surface, such as graphene, quantizing electrodynamics reveals intriguing insights. We find that one of Maxwell's equations manifests as part of the Hamiltonian, leading to novel…
The equilibrium statistical mechanics of classical directed polymers in 2 dimensions is well known to be equivalent to the imaginary-time quantum dynamics of a 1+1-dimensional many-particle system, with polymer configurations corresponding…
Topological phases are characterised by a topological invariant that remains unchanged by deformations in the Hamiltonian. Materials exhibiting topological phases include topological insulators, superconductors exhibiting strong spin-orbit…
Continuous phase transitions can be classified into ones characterized by local-order parameters and others that need additional topological constraints. The critical dynamics near the former transitions have been extensively studied, but…