相关论文: Hydroxyl vacancies in single-walled aluminosilicat…

Lattice vacancy effects on electrical conductance of nanographite ribbon are investigated by means of the Landauer approach using a tight binding model. In the low-energy regime ribbons with zigzag boundary provide a single conducting…

An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…

Through magnetic linear dichroism spectroscopy, the magnetic susceptibility anisotropy of metallic single-walled carbon nanotubes has been extracted and found to be 2-4 times greater than values for semiconducting single-walled carbon…

We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…

We consider the effects of Coulomb interactions on single-wall carbon nanotubes using an on-site Hubbard interaction, u. For the (N,N) armchair tubes the low energy theory is shown to be identical to a 2-chain Hubbard model at half-filling,…

We consider magnetic properties of a long, thin-walled ferromagnetic nanotube. We assume that the tube consists of isotropic homogeneous magnet whose spins interact via the exchange energy, the dipole-dipole interaction energy, and also…

We propose an ab-initio combination of the Linear Muffin-Tin Orbital and the Recursion Methods to study the effect of extended Stone-Wales defects in single layer Carbon nanotubes. We have successfully applied this to zigzag and armchair…

Two-dimensional electron and hole gas systems, enabled through band structure design and epitaxial growth on planar substrates, have served as key platforms for fundamental condensed matter research and high performance devices. The…

We have carried out ab initio electronic structure calculations on graphane (hydrogenated graphene) with single and double vacancy defects. Our analysis of the density of states reveal that such vacancies induce the mid gap states and…

Using density functional tight-binding method, we studied the mechanical properties, deformation and failure of armchair (AC) and zigzag (ZZ) phosphorene nanotubes (PNTs) with monovacancies and divacancies subjected to uniaxial tensile…

Nanotubes show great promise for miniaturizing advanced technologies. Their exceptional physical properties are intimately related to their morphological and crystal structure. Circumferential faceting of multiwalled nanotubes reinforces…

In this work we derive an effective Hamiltonian for the surface states of a hollow topological insulator (TI) nanotube with finite width walls. Unlike a solid TI cylinder, a TI nanotube possesses both an inner as well as outer surface on…

Angular perturbations modify the band structure of armchair (and other metallic) carbon nanotubes by breaking the tube symmetry and may induce a metal-semiconductor transition when certain selection rules are satisfied. The symmetry…

The gapped Dirac-like surface states of compensated magnetic topological insulator MnBi$_{2-x}$Sb$_x$Te$_4$ (MBST) are a promising host for exotic quantum phenomena such as the quantum anomalous Hall effect and axion insulating states.…

We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…

The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…

The robustness of topological materials against disorder and defects is presumed but has not been demonstrated explicitly in realistic systems. In this work, we use state-of-the-art density functional theory and recursive nonequilibrium…

The magnetic switching of ferromagnetic nanotubes is investigated as a function of their geometry. Two independent methods are used: Numerical simulations and analytical calculations. It is found that for long tubes the reversal of…

Interactions between atoms of bound single-walled carbon nanotubes (SWNTs) are known to cause measurable distortion to the tube's original circular cross-section frame. High-resolution transmission electron microscope (TEM) investigation…

Novel route for the establishing of magnetism in realistic oxidized graphene nanoribbons is proposed. Modelling of the migration of hydroxyl groups from central part to the zig-zag edges of graphene nanoribbons passivated by oxygen are…