Project title: What excited electrons do

Supervisors: Prof Matthew Foulkes, Dr Andrew Horsfield and Dr Daniel Mason

Project description:

The amount of damage in a material due to a radiation source can be initially quantified by its stopping power of the intruding ions (projectile). The stopping power can be split into two components (ionic and electronic). To date the exact nature of the electronic stopping in insulators, such as Si, at low projectile velocities remains unclear.  The aim of this project is to investigate the electronic stopping in insulators, such as Si, by primarily using simulations with no ionic collisions. Hence the dynamics of the electrons must be calculated explicitly, we use two different electronic structure methods. The interactions are well described by real-time time dependent DFT (using Qbox). However, this is computationally expensive and as a result time dependent tight binding (using spICED) is also considered. We aim to achieve an ab-initio description based on the underlying physics of the excited electrons. 

I attended the Lawrence Livermore National Laboratory, computational chemistry and material science summer school 2012.

This research is being completed in collaboration with Alfredo Correa and Andre Schleife of Lawrence Livermore national laboratory.