2026-04-17T06:50:51Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1662062025-11-19T20:35:07Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Vega Dominguez, Lorena author Ruvireta Jurado, Judit author Viñes Solana, Francesc author Illas i Riera, Francesc author 2020-06-18T07:55:08Z 2020-06-18T07:55:08Z 2018-01-01 2020-06-18T07:55:08Z The present work surveys the performance of various widely used density functional theory exchange-correlation (xc) functionals in describing observable surface properties of a total of 27 transition metals with face-centered cubic (fcc), body-centered cubic (bcc), or hexagonal close-packed (hcp) crystallographic structures. A total of 81 low Miller index surfaces were considered employing slab models. Exemplary xc functionals within the three first rungs of Jacobs ladder were considered, including the Vosko-Wilk-Nusair xc functional within the local density approximation, the Perdew-Burke-Ernzerhof (PBE) functional within the generalized gradient approximation (GGA), and the Tao-Perdew-Staroverov-Scuseria functional as a meta-GGA functional. Hybrids were excluded in the survey because they are known to fail in properly describing metallic systems. In addition, two variants of PBE were considered, PBE adapted for solids (PBEsol) and revised PBE (RPBE), aimed at improving adsorption energies. Interlayer atomic distances, surface energies, and surface work functions were chosen as the scrutinized properties. A comparison with available experimental data, including single-crystal and polycrystalline values, shows that no xc functional is best at describing all of the surface properties. However, in statistical mean terms the PBEsol xc functional is advised, while PBE is recommended when considering both bulk and surface properties. On the basis of the present results, a discussion of adapting GGA functionals to the treatment of metallic surfaces in an alternative way to meta-GGA or hybrids is provided. Teoria del funcional de densitat Metalls de transició Density functionals Transition metals Jacob's Ladder as Sketched by Escher: assessing the performance of broadly used density functionals on transition metal surface properties