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Issue 5, 1989
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Quantum-mechanical cluster calculations and the Mott–Littleton methodology

Abstract

We present results of quantum-mechanical cluster calculations of defects in ionic solids. We show how such calculations may be carried out with Mott–Littleton methodologies, and how the results of the two approaches may be compared. We present applications to defects in MgO and to noble-gas solute atoms in UO2. We conclude with a study of the calculations of effective ionisation energies using cluster methods.

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Article type: Paper
DOI: 10.1039/F29898500485
Citation: J. Chem. Soc., Faraday Trans. 2, 1989,85, 485-495
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    Quantum-mechanical cluster calculations and the Mott–Littleton methodology

    R. W. Grimes, C. R. A. Catlow and A. M. Stoneham, J. Chem. Soc., Faraday Trans. 2, 1989, 85, 485
    DOI: 10.1039/F29898500485

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