Relaxation of surface atoms in NaCl: Influence on the equilibrium crystal shape

Ions at and near the surface of a NaCl crystal relax away from their bulk lattice positions. We have computed these ionic relaxations and the corresponding decrease in surface energy for simple edge and step configurations on an otherwise perfect {100} surface. These relaxed edge and step energies enter an expression obtained in an earlier paper (and rederived here) which predicts the temperature T0 at which the perfectly cubical …