Nonuniform scaling applied to surface energies of transition metals

Physical Review Letters 108, 126402 (2012)

Nonuniform scaling applied to surface energies of transition metals

L. Chiodo, L. A. Constantin, E. Fabiano, F. Della Sala

We construct a generalized gradient approximation (GGA) of the exchange-correlation energy that satisfies the non-uniform scaling in one dimension and is accurate in the whole quasi-two-dimensional (q2D) regime. Using spatial and energetical 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-GGA functional predicts for these metals accurate surface energies as well as bulk properties.

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This work was partially funded by the ERC Starting Grant FP7 Project DEDOM (No. 207441). L.A.C. thanks J. P. Perdew and J.M. Pitarke for discussions.

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