相关论文: Monovacancy and Substitutional Defects in Hexagona…

The localization of electrons in the field of isolated nonmagnetic impurity atoms on the surface of a nanotube in a magnetic field is considered. A model of a Gaussian separable impurity potential capable of localizing an electron at any…

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…

Based on first-principles calculations we showed that superlattices of periodically repeated junctions of hydrogen saturated silicon nanowire segments having different lengths and diameters form multiple quantum well structures. The band…

We present first-principles calculations of quantum transport which show that the resistance of metallic carbon nanotubes can be changed dramatically with homogeneous transverse electric fields if the nanotubes have impurities or defects.…

First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…

We combine electromechanical measurements with {\em ab initio} density functional calculations to settle the controversy about the origin of torsion-induced conductance oscillations in multi-wall carbon nanotubes. According to our…

A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and…

Defects in silicon carbide are of intense and increasing interest for quantum-based applications due to this material's properties and technological maturity. We calculate the multi-particle symmetry adapted wave functions of the negatively…

The breaking of symmetry is the ground on which many physical phenomena are explained. This is important in particular for bipartite lattice structure as graphene and carbon nanotubes, where particle-hole and pseudo-spin are relevant…

In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found…

We consider electronic spectra of twisted carbon nanotubes and their perturbation by impurity atoms absorbed at different positions on nanotube surface within the framework of Anderson hybrid model. A special attention is given to the cases…

The hydrogen-terminated Silicon(100)-2x1 surface (H-Si(100)-2x1) provides a promising platform for the development of atom scale devices, with recent work showing their creation through precise desorption of surface hydrogen atoms. While…

Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…

We theoretically study the interplay between electrical and mechanical properties of suspended, doubly clamped carbon nanotubes in which charging effects dominate. In this geometry, the capacitance between the nanotube and the gate(s)…

We investigate a disordered single-walled carbon nanotube (SWCNT) in an effective medium super cell approximation (EMSCA). First type of disorder that we consider is the presence of vacancies. Our results show that the vacancies induce some…

We investigate the effects of impurity scattering on the conductance of metallic carbon nanotubes as a function of the relative separation of the impurities. First we compute the conductance of a clean (6,6) tube, and the effect of model…

Elemental substitution is a proven method of Fermi level tuning in topological insulators, which is needed for device applications. Through static and time resolved photoemission, we show that in MnBi$_2$Te$_4$, elemental substitution of Bi…

An H1 photonic crystal nanocavity is based on a single point defect and has eigenmodes with a variety of symmetric features. Thus, it is a promising building block for photonic tight-binding lattice systems that can be used in studies on…

Reductive hydrogenation was applied to two types of single-walled carbon nanotubes with different diameter range. Alkali metal intercalation, followed by reaction with methanol, led to hydrogenated products. Both yield and selectivity of…

The phosphorus-doped single wall carbon nanotube (PSWCNT) is studied by using First-Principle methods based on Density Function Theory (DFT). The formation energy, total energy, band structure, geometry structure and density of states are…