The structural and electronic properties of the recently synthesized ternary crystal Si<Subscript>2</Subscript>CN<Subscript>4</Subscript> are investigated by means of density functional calculations, in comparison with pure and C-defective β Si<Subscript>3</Subscript>N<Subscript>4</Subscript>. The theoretical equilibrium lattice parameters of Si<Subscript>2</Subscript>CN<Subscript>4</Subscript> well agree with experimental...</subscript></subscript></subscript></subscript></subscript></subscript>

An ideal single vacancy can be formed by removing one carbon atom from a hexagonal network. The vacancy is one of the most important defect structures in carbon nanotubes (CNTs). Vacancies can affect the mechanical, chemical, and electronic properties of CNTs. We have systematically investigated...

We investigate Hydrogen Enhanced Dislocation Glide [HEDG], using n-fold way Kinetic Monte Carlo simulations of the interaction between hydrogen and 90° partial dislocations in silicon, and a range of new density functional calculations. We examine two different hydrogen arrival species, as well...

A model is developed to investigate the two-dimensional interfacial misfit dislocation networks that follows the original Peierls-Nabarro idea. Structure and energies of heterophase interfaces are considered for the cubic lattice. To examine the energy contribution of misfit dislocations, where...