Quantum-mechanical cluster calculations and the Mott–Littleton methodology
- 1 January 1989
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 85 (5) , 485-495
- https://doi.org/10.1039/f29898500485
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.Keywords
This publication has 0 references indexed in Scilit: