Nonuniform Scaling Applied to Surface Energies of Transition Metals

We construct a generalized gradient approximation of the exchange-correlation energy that satisfies the nonuniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (Q2D) regime. Using spatial and energetic analyses of metal (111) surfaces, we show that the Q2D behavior is important at the surface of most transition metals, and that the here proposed Q2D-generalized gradient approximation functional predicts for these metals accurate surface energies as well as bulk properties. RI Constantin, Lucian/F-6271-2012; Chiodo, Letizia/G-9609-2012