A study of color centers in MgO using a hierarchical model

Regular Article
Part of the following topical collections:
  1. Topical issue: Atomic Cluster Collisions

Abstract

Neutral and charged color centers in MgO, both in bulk and at the surface, are investigated from a theoretical perspective. We use a hierarchical approach which combines quantum-mechanical description with molecular mechanics (QM/MM) taking care to include dynamical polarizability of the MgO substrate. The performance of the QM/MM approach is compared with ab-initio calculations and with experimental data where available. We obtain fair acceptable agreement which lies well in the span of the different predictions. The particular efficiency of the QM/MM approach allows to vary the system size more freely and so to test the impact of the (necessarily) finite sample. We find that the sampling size plays a crucial role for color centers at MgO surface because the surface deformation can extend over several grid points.

Keywords

Active Area High Occupied Molecular Orbital Color Center Ization Potential Vacancy Electron 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  • D. Berger
    • 1
  • P.M. Dinh
    • 2
  • P.G. Reinhard
    • 1
  • E. Suraud
    • 2
  1. 1.Institut für Theoretische Physik II, Universität Erlangen-NürnbergErlangenGermany
  2. 2.Laboratoire de Physique Théorique, Université P. SabatierToulouse CedexFrance

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