Ab-Initio Modelling of Bi-metallic Core-Shell Nanostructures

Aniketa Shinde

Using a commercial ab initio software package known as VASP (Vienna ab initio Simulation Package), rare earth disilicide nanostructures on Si(001) are modeled. VASP uses Density Functional Theory (DFT) within the generalized gradient approximation (GGA) and a plane wave basis set to calculate electronic and structural information from first principles. STM simulations and electronic properties such as density of states and work function can be predicted. This project is in collaboration with Dr. Ruqian Wu from UCI Department of Physics and Astronomy and the NERSC computing system.

Simulations include:

1. Low coverage rare earth induced reconstruction of the Si(001) surface ("Structural Understanding of Self-Assembled Rare Earth Disilicide Nanostructures via Scanning Probe Microscopy and First Principles Studies", A. Shinde, J. Cao, R. Wu, and R. Ragan, Israel Journal of Chemistry, 48,73 (2008))