Related papers: Electronic Ground State of Higher Acenes
We present a systematic study of ground state and spectroscopic properties of many-electron nanoscopic quantum rings. Addition energies at zero magnetic field (B) and electro-chemical potentials as a function of $B$ are given for a ring…
In this note, we calculate the electronic properties of a realistic atomistic model of amorphous graphene. The model contains odd membered rings, particularly five and seven membered rings and no coordination defects. We show that…
The magnetic ground state of antiferromagnetically coupled Gd/Fe multilayers and the evolution of in-plane domain walls is modelled with micromagnetics. The twisted state is characterised by a rapid decrease of the interface angle with…
Understanding the magnetic properties of atomic chains on superconductors is an essential cornerstone on the road towards controlling and constructing topological electronic matter. Yet, even in simple models, the magnetic ground states…
Coupled electron-hole states are realized in a system consisting of a combination of an electrostatic potential barrier and ring-shaped potential well, which resembles a circular dipole. A perpendicular magnetic field induces confined…
In this paper, we investigate the ground state properties of the $\rm{RMnO}_3/\rm{AMnO}_3$ ($\rm{RMO/AMO}$) heterostructures (R=trivalent cation, and A=divalent cation) by using a two-orbital double-exchange model supplemented by the…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…
We have investigated the electronic structure of charged bilayer and trilayer phoshporene using first-principles, density-functional-theory calculations. We find that the effective dielectric constant for an external electric field applied…
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…
Electronic properties of few-layer phosphorenes are investigated by the generalized tight-binding model. They are greatly diversified by the electric and magnetic fields ($E_z$ and $B_z$). The $E_z$-induced gap transition, Dirac cones,…
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…
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular geometry, providing the basis for the electronic and optical…
Rotated graphene multilayers form a new class of graphene related systems with electronic properties that drastically depend on the rotation angles. It has been shown that bilayers behave like two isolated graphene planes for large rotation…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bisanthrene isomer of the C28H14 molecule to be the smallest…
We study the effect of electron-electron interaction on the charge and spin structures at the edge of integer quantum Hall liquids, under three different kinds of confining potentials. Our exact diagonalization calculation for small systems…
The electronic states and topological properties of the biphenylene network (BPN) are analyzed using a tight-binding model based on the $\pi$-electron network. It is shown that tuning the hopping parameters induces topological phase…
We study the electronic states of narrow graphene ribbons (``nanoribbons'') with zigzag and armchair edges. The finite width of these systems breaks the spectrum into an infinite set of bands, which we demonstrate can be quantitatively…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
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…