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Some size-dependent electronic properties in charged MgO clusters

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Abstract.

Starting from two cubic pieces of a MgO crystal ((3 x 3 x 3) and (5 x 5 x 5)), both containing a central oxygen atom, two clusters are simulated with the help of a DFT-LDA method. These clusters are charged in order to be equivalent to pieces of a neutral crystal. In each cluster, a neutral vacancy analogous to a F center is created by removing the central oxygen atom. Then, F + and F + + centers are simulated by removing one and two electrons. The main differences and similarities between the two sizes of clusters are studied: geometries, Mulliken charges, electronic distributions, gaps, ionisation potentials. An important result is that in any case, when a F center is simulated, the vacancy does not accept more than about one electron, the second one being spread in the rest of the cluster.

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Authors and Affiliations

  1. Laboratoire de Physique des Solides, Université Paris-Sud, Bâtiment 510, 91405, Orsay, France

    C. Coudray & G. Blaise

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  1. C. Coudray
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  2. G. Blaise
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Correspondence to C. Coudray.

Additional information

Received: 17 March 2003, Published online: 12 August 2003

PACS:

31.15.Ar Ab initio calculations - 36.40.Wa Charged clusters - 61.72.Ji Point defects (vacancies, interstitials, color centers, etc.) and defect clusters

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Coudray, C., Blaise, G. Some size-dependent electronic properties in charged MgO clusters. Eur. Phys. J. D 27, 115–124 (2003). https://doi.org/10.1140/epjd/e2003-00252-0

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  • DOI: https://doi.org/10.1140/epjd/e2003-00252-0

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