Cluster expansion technique: An efficient tool to search for ground-state configurations of adatoms on plane surfaces
R. Drautz, R. Singer, M. Fähnle.
Physical Review B, 67, 035418 , (2003)
The cluster expansion technique is applied to describe the energetics of adatom configurations on plane substrate surfaces at submonolayer coverage and to find the stable configuration in thermodynamic equilibrium. The power of the method is demonstrated for the case of Li adatoms on Mo(112).
Keyword(s): FIRST-PRINCIPLES; PHASE-DIAGRAMS; NANOSTRUCTURES; THERMODYNAMICS; ORDER