Abstract:
A first-principles application of the Hartman-Perdok crystal growth theory is described. The F-slices are derived rigorously and exhaustively by a graph-theoretic method. The atomic compositions of the energetically optimal F-slices are identified by computing the relevant energy quantities without approximations in a parameter-free model, taking into account electrostatic and Van der Waals forces. The sodium oxalate structure serves as an illustration.