Quantifying the Accuracy of Density Functionals on Transition Metal Bulk and Surface Properties.

ABSTRACT: Density functional theory would be exact when the exact exchange-correlation (xc) functional would be known, but since it is regretfully not known, dozens of xc functionals have been developed in the past decades, with some of them better suited for describing certain systems and/or properties. For transition metals (TMs), recent systematic studies assessing bulk properties─shortest interatomic bond distance, δ, cohesive energy, E_coh, and bulk modulus, B₀─and surface features─surface energy, γ, work function, ϕ, and interlayer distances, δ_ij─of 27 TM bulks and 81 TM surfaces, highlighted that generalized gradient approximation (GGA) based xc functionals are, overall, better suited than other types of xc funct

SUBMITTER: Vazquez-Parga D 

PROVIDER: S-EPMC10688177 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature