A study of color centers in MgO using a hierarchical model
Berger D, Dinh PM, Reinhard PG, Suraud E (2012)
Publication Type: Journal article
Publication year: 2012
Journal
Book Volume: 66
Article Number: 164
Journal Issue: 6
DOI: 10.1140/epjd/e2012-30071-y
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. © EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2012.
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APA:
Berger, D., Dinh, P.M., Reinhard, P.-G., & Suraud, E. (2012). A study of color centers in MgO using a hierarchical model. European Physical Journal D, 66(6). https://doi.org/10.1140/epjd/e2012-30071-y
MLA:
Berger, D., et al. "A study of color centers in MgO using a hierarchical model." European Physical Journal D 66.6 (2012).
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