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Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation

Shluger, AL; Gavartin, JL; Szymanski, MA; Stoneham, AM; (2000) Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation. In: NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS. (pp. 1 - 12). ELSEVIER SCIENCE BV Green open access

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Abstract

This 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. (C) 2000 Elsevier Science B.V. All rights reserved.

Type: Proceedings paper
Title: Atomistic modelling of radiation effects: Towards dynamics of exciton relaxation
Event: 10th International Conference on Radioation Effects in Insulators (REI-10)
Location: JENA, GERMANY
Dates: 1999-07-18 - 1999-07-23
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/S0168-583X(99)00734-X
Publisher version: http://dx.doi.org/10.1016/S0168-583X(99)00734-X
Language: English
Additional information: Text made available to UCL Discovery by kind permission of Elsevier B.V., 2012
Keywords: insulators, excitons, surfaces, radiation defects, SELF-TRAPPED-EXCITON, TIME-RESOLVED SPECTROSCOPY, COORDINATED SURFACE SITES, TOTAL-ENERGY CALCULATIONS, ALKALI-HALIDE CRYSTALS, ELECTRON-HOLE PAIRS, WAVE BASIS-SET, QUANTUM CONTROL, MAGNESIUM-OXIDE, IONIC-CRYSTALS
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/129019
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