Recent experiments indicate that proton irradiation triggers ferromagnetism in originally nonmagnetic graphite samples while He ion bombardment has a much smaller effect. To understand the origin of irradiation-induced magnetism, we have performed spin-polarized density functional theory calculations of the magnetic properties of the defects which are most likely to appear under irradiation vac...

Recent first-principles studies of point defects in ZnO are reviewed with a focus on native defects. Key properties of defects, such as formation energies, donor and acceptor levels, optical transition energies, migration energies and atomic and electronic structure, have been evaluated using various approaches including the local density approximation (LDA) and generalized gradient approximati...

The formation of extended defects in graphene from the coalescence of individual mobile vacancies can significantly alter its mechanical, electrical and chemical properties. We present the results of ab initio simulations which demonstrate that the strain created by multi-vacancy complexes in graphene determine their overall growth morphology when formed from the coalescence of individual mobil...

In the present work, we use reverse non-equilibrium molecular dynamics with adaptive intermolecular reactive empirical bond order interatomic potential to investigate sensitivity of thermal conductivity in (6, 6) single-walled carbon nanotubes (SWCNTs) to side-wall defects and high temperature heat-treatment. Effects of two side-wall defect types and their concentrations are evaluated: chemisor...

Free vibration characteristics of polymer composite plates reinforced by graphene nanosheets employing the Eringen nonlocal elasticity theory were investigated. Theoretical formulations are derived based on Hamilton’s principle implementing linear orthotropic constitutive equations of lamina while the behavior of nanostructure points affected by all other nonlocal points is also taken into acco...