Acima Nanoscience





Our research is mainly focused on the understanding of the electronic and structural properties of solids and clusters. We have been using ab initio quantum mechanical calculation (DFT), and Monte Carlo Method. Among our current projects we would like to emphasize:

extended defects in semiconductors. Our main goal is to understand the interaction of point defects with dislocations and stacking faults in silicon and III-V semiconductors;
hypothetical materials – In the last few years, carbon nanotubes have aroused great excitement due to their unique mechanical and electronic properties. Our work in this area is to understand the role played by “foreign” atoms in the nanotube or why only carbon makes bucky structures and silicon does not?
Amorphization and crystallization of semiconductors. We have developed computational algorithms to simulate complex processes in materials, particularly amorphization, atomic diffusion (through the kinetic Monte Carlo) and the interface amorphous-crystal (with > 106 atoms)
Materials under high pressure. Using ab initio calculation in the constant pressure-ensemble (variable unit-cell) we are interested in explaining the anomalous behavior of deep-levels in the material-gap when under high-pressure.