Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation

AbstractThis brief review is focused on recent results of atomistic modelling and simulation of exciton related processes in ionic materials. We present an analysis of thermal fluctuations of the electrostatic potential in cubic ionic crystals and their relation to formation of a tail in the electron density of states and localisation of electronic states. Then the possible ‘fast’ mechanism of formation of F–H pairs in KBr as a result of decomposition of relaxing excitons is discussed. We briefly describe some ideas related to the possibility of coherent control of exciton decomposition into Frenkel defects in alkali halides. Next we turn to the results of modelling of exciton excitation and localisation at the low-coordinated surface sites of MgO. And finally, we present the results of quantum-mechanical simulation of peroxy linkages and their reaction which creates oxygen molecules in silica