Ab-initio statistical mechanics for ordered compounds: single-defect theory vs. cluster-expansion techniques
R. Drautz, I. Schulz, F. Lechermann, M. Fähnle.
PhysicaStatus Soldi B-Basic Research, 240, 37-44, (2003)
An explicit link is established between the two types of ab-initio statistical mechanics for ordered compounds, the single-defect theory which is used for low defect concentrations and the cluster-expansion technique which is commonly used for large defect concentrations. Furthermore, it is shown how the single defect theory can be extended by including the elastic interaction effects between various defects.
Keyword(s): ATOMIC DEFECTS; ELECTRON THEORY; SYSTEMS