相关论文: Ab initio Calculations of the Interface States of …
The structures and electronic states in all polymorphs of poly(vinylidene fluoride) (PVDF) were calculated in various levels using the CRYSTAL software. The calculated lattice constants with PBE0/cc-pVTZ agreed well with experimental…
In this paper we present a comprehensive ab initio study of polycyclic hydrocarbons based dyes. The purpose of the work is to obtain electronic properties of the materials which are supposed to be used in organic electronic devices. The…
We have investigated the potential energy surfaces for alanine chains consisting of three and six amino acids. For these molecules we have calculated potential energy surfaces as a function of the Ramachandran angles Phi and Psi, which are…
A one-dimensional interacting particle system is said to exhibit interface tightness if starting in an initial condition describing the interface between two constant configurations of different types, the process modulo translations is…
The existence of topological interface states is investigated at the boundary between a binary photonic crystal and a quaternary photonic crystal, with each possessing inversion symmetric unit cells. Conditions are established that describe…
Polyacetylene, a simple yet fascinating polymer, has been of great interest for its unique electronic properties. However, the role of electronic correlation effects in polyacetylene still has not been explored fully on an ab initio basis.…
The formation of image-potential states at the interface between a graphene layer and a metal surface is studied by means of model calculations. An analytical one-dimensional model-potential for the combined system is constructed and used…
We calculate the electronic and optical excitations of polythiophene using the GW approximation for the electronic self-energy, and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. Two different situations are…
A rectangular graphyne sheet is composed of units similar to phenyl rings that are linked by acetylenic chains, as in hexagonal $\gamma$-graphyne. This system is organized over a rectangular lattice similar to that of the recently…
The two-state molecular orbital model of the one-dimensional phenyl-based semiconductors is applied to poly(p-phenylene vinylene). The energies of the low-lying excited states are calculated using the density matrix renormalization group…
Polypropylene (PP) is a widely used polymer matter, which has many advantages, such as rich sources, simple synthesis process, small density, low cost, easy processing and molding. At present, there has been a lot of progress in the…
Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…
The dynamical response of a tethered semiflexible polymer with self-attractive interactions and subjected to an external force field is numerically investigated by varying stiffness and self-interaction strength. The chain is confined in…
The relationship between the applied elastic strain gradient and the induced electric polarization in the alpha-phase polyvinylidene fluoride (PVDF) films under bending conditions has been investigated. Our experimental studies have shown…
An experimental method for detection of bound states around an antidot formed from a hole in a graphene sheet is proposed by measuring the ballistic two terminal conductances. In particularly, we consider the effect of bound states formed…
The state with a spontaneous interlayer phase coherence in a graphene based bilayer quantum Hall system is studied. This state can be considered as a gas of superfluid electron-hole pairs with the components of the pair belonging to…
We present a self-consistent approach to deal with the pairing-fluctuation effects in quasi-two-dimensional superconducting systems. Besides the Cooper pairs in the Bose-Einstein condensate, there are pairs occupying the excited states,…
Exact calculations are performed on the two-dimensional strongly interacting, unpolarized, uniform Fermi gas with a zero-range attractive interaction. Two auxiliary-field approaches are employed which accelerate the sampling of…
The emergent dynamics in phase-separated mixtures of isometric active and passive Brownian particles is studied numerically in two dimensions. A novel steady-state of well-defined traveling fronts is observed, where the interface between…
We present a fully ab initio approach based on many-body perturbation theory in the GW approximation, to compute the quasiparticle levels of large interface systems without significant covalent interactions between the different components…