Modelling the effects of electronic excitations in ionic-covalent materials

Abstract

High energy radiation events in ionic and covalent materials can lead to highly excited electronic configurations which, over time, relax to the ground state, either radiatively by emitting photons, or non-radiatively. Non-radiative relaxation involves the transfer of energy to the lattice and this can result in lattice heating, defect formation or even phase changes. The effects of the relaxation mechanisms on the atomic configuration are challenging to model accurately by standard methods. The situation is further complicated by interactions between electronic excitations and pre-existing defects, possibly created by other radiation events. In this paper we describe a range of mechanisms by which the electronic energy is transferred to the lattice and the resulting effects on the atomic configuration, along with the different techniques that are used to model these effects