相关论文: On the electronic structure of benzene and borazin…
The accidental degeneracy appearing in cycloacenes as triplets and quadruplets is explained with the concept of segmentation, introduced here with the aim of describing the effective disconnection of $\pi$ orbitals on these organic…
We present a theory of the electronic and optical properties of a charged artificial benzene ring (ABR). The ABR is described by the extended Hubbard model solved using exact diagonalization methods in both real and Fourier space as a…
Energy spectrum fine structure of triplet two-electron states is investigated theoretically. Spin-orbit interaction induced terms in the effective Hamiltonian of electron-electron interaction are derived for zinc-blende lattice…
We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…
We review the electronic properties of bilayer graphene, beginning with a description of the tight-binding model of bilayer graphene and the derivation of the effective Hamiltonian describing massive chiral quasiparticles in two parabolic…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
In this work we introduce a symmetry classification for electronic density waves which break translational symmetry due to commensurate wave vector modulations. The symmetry classification builds on the concept of extended point groups:…
High-harmonic spectroscopy is a promising candidate for imaging electronic structures and dynamics in condensed matter by all-optical means and with unprecedented temporal resolution. We investigate harmonic spectra from finite, hexagonal…
The structural inversion asymmetry-induced spin-orbit interaction of conduction band electrons in zinc-blende and wurtzite semiconductor structures is analysed allowing for a three-dimensional (3D) character of the external electric field…
A system of strongly interacting fermions in a solid state is discussed. A structure of singlet and triplet coupled 2-particle states and their excitation spectra are investigated. It is shown that an account of intersite fermion…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
The rational assembly of monomers, in principle, enables the design of a specific periodicity of polymeric frameworks, leading to a tailored set of electronic structure properties in these solid-state materials. The further development of…
A systematic study of the electronic properties of single layer Sb (antimonene) nanoribbons is presented. By using a 6-orbital tight-binding Hamiltonian, we study the electronic band structure of finite ribbons with zigzag or armchair…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
The quantum ground state properties of two independent chains of spins (two-levels systems) interacting with the same bosonic field are theoretically investigated. Each chain is coupled to a different quadrature of the field, leading to two…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a…
The three dimensional rotation group, SO(3), is a symmetry group of the normal hydrogen atom. Each reducible representation of this group can be associated with a degenerate energy level. If this atom is placed in an external magnetic…