相关论文: Geometry Effects at Atomic-Size Aluminium Contacts

Disorder effects on the density of states in carbon nanotubes are analyzed by a tight binding model with Gaussian bond or site disorder. Metallic armchair and semiconducting zigzag nanotubes are investigated. In the strong disorder limit,…

A comprehensive investigation of the electronic and magnetic properties of NaOsO3 has been made using the first principle calculations, in order to understand the importance of Coulomb interaction, spin-orbit coupling and magnetic order in…

Alkali metals display unexpected properties at high pressure, including emergence of low symmetry crystal structures, that appear to occur due to enhanced electronic correlations among the otherwise nearly-free conduction electrons. We…

Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…

In metallic nanoparticles, shifts in the ionization energy of surface atoms with respect to bulk atoms can lead to surface bands. Within a simple Tight Binding model we find that the projection of the electronic density of states on these…

Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…

The electronic state in a CoO_2 plane of the layered cobalt oxides Na_{x}CoO_2 is investigated by using the 11 band d-p model on a two-dimensional triangular lattice, where the tight-binding parameters are determined so as to fit the LDA…

Effect of contact interfaces, between metallic single-wall carbon nanotubes (SWCNT) and external electrodes made also of nanotubes, on the electrical conductance is studied. A tight-binding model with both diagonal and off-diagonal…

The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…

Here, we comprehensively investigate the atomic structures and electronic properties of different antiphase boundaries in III-V semiconductors with different orientations and stoichiometries, including {110}, {100}, {111}, {112} and {113}…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

Due to the wide range of possible applications, atomically thin two-dimensional heterostructures have attracted much attention. In this work, using first-principles calculations, we investigated the structural and electronic properties of…

In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…

The electronic properties of graphene decorated with Ni, Co, Cu and Zn adatoms is studied with the density functional theory approach. Within the analysis the spin-orbit interaction is taken into account. We focus on the case when the…

Gold nanowires generated by mechanical stretching have been shown to adopt only three kinds of configurations where their atomic arrangements adjust such that either the [100], [111] or [110] zone axes lie parallel to the elongation…

This paper focuses on the development of the atomistic framework for determining the lower scale mechanical parameters of single components of a metal matrix composite for final application to a micromechanical damage model. Here, the…

Monte Carlo simulations show that long-range interactions play a major role in determining the folding rates of 48-mer three-dimensional lattice polymers modelled by the Go potential. For three target structures with different native…

Electronic and magnetic properties of ribbon-shaped nanographite systems with zigzag and armchair edges in a magnetic field are investigated by using a tight binding model. One of the most remarkable features of these systems is the…

We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…

We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…