相关论文: First-principles calculation of electronic polariz…

We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…

We combine ab initio, tight-binding methods and analytical theory to study piezoelectric effect of boron nitride nanotubes. We find that piezoelectricity of a heteropolar nanotube depends on its chirality and diameter and can be understood…

Substrate and nanotube polarization are shown to change qualitatively a nanotube bandstructure. The effect is studied in a linear approximation in an external potential which causes the changes. A work function difference between the…

We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is…

We investigate structural parameters, i.e., bond lengths and bond angles of isolated uncapped zigzag single-wall nanotubes in detail. The bond lengths and bond angles are determined for several radii tubes by using a theoretical procedure…

We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly…

The electronic spectra for double-wall zigzag and armchair nanotubes are found. The influence of nanotube curvatures on the electronic spectra is also calculated. Our finding that the outer shell is hole doped by the inner shell is in the…

The three-fold symmetry of planar boron nitride, the III-V analog to graphene, prohibits an electric polarization in its ground state, but this symmetry is broken when the sheet is wrapped to form a BN nanotube. We show that this leads to…

Using first-principles total-energy pseudopotential calculations, we have studied the properties of chains of potassium and aluminum in nanotubes. For BN tubes, there is little interaction between the metal chains and the tubes, and the…

quasi-one-dimensional (1D) titania nanostructures - single-walled nanotubes formed by rolling [101] planes of TiO$_2$ (anatase phase) are modeled and their electronic properties and bond orders indices are studied using the tight-binding…

We develop and solve a continuum theory for the piezoelectric response of one dimensional nanotubes and nanowires, and apply the theory to study electromechanical effects in BN nanotubes. We find that the polarization of a nanotube depends…

Flexoelectricity is the polar response of an insulator to strain gradients such as bending. While the size dependence of this effect makes it weak in bulk systems in comparison to piezoelectricity, it suggests that it plays a bigger role in…

The fundamental question of how chirality affects the electronic coupling of a nanotube to metal contacts is important for the application of nanotubes as nanowires. We show that metallic-zigzag nanotubes are superior to armchair nanotubes…

A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite zigzag carbon nanotubes is presented. Unlike previous reports, we find that all nanotubes studied present a spin-polarized…

One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous interest due to their structural, electronic and magnetic properties. In this study, the first principle calculation was performed to investigate on…

Based on the helical and rotational symmetries and Tersoff-Brenner potential with couple of modified parameters, we investigate the variation of bond length/lengths in equilibrium structure due to tube length as well as due to applied…

Disorder effects on the density of states and electronic conduction in metallic carbon nanotubes are analyzed by a tight binding model with Gaussian bond disorder. Metallic armchair and zigzag nanotubes are considered. We obtain a…

The effects of partial hydrogenation on the structure and electronic properties of boron nitride nanotubes are investigated via density functional theory calculations. We find that the structure of the nanotube may considerably deform…

We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…

Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…