Density functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations

TitleDensity functional analysis of key energetics in metal homoepitaxy: Quantum size effects in periodic slab calculations
Publication TypeJournal Article
Year of Publication2010
AuthorsLiu DJ
Journal TitlePhysical Review B
Volume81
Pages035415
Date Published01/01
ISBN Number1098-0121
Accession NumberISI:000274002300105
Keywordsab-initio, adsorbate interactions, all-electron, initio molecular-dynamics, island nucleation, self-diffusion, SURFACE-DIFFUSION, thin-film growth, total-energy calculations, wave basis-set
Abstract

Adspecies terrace diffusion barriers, pair interaction energies, and formation energies control island nucleation and growth during deposition and postdeposition coarsening in metal homoepitaxial systems. Thus, accurate theoretical determination of such energies is key for predicting behavior or for interpreting experiments. Often energies are obtained from density-functional theory using slab geometries. However, we find surprisingly strong variation in these energies with slab thickness due to quantum size effects, and also slow convergence to the bulk limit. Thus, many previously reported values deviate significantly from bulk limit, a feature corrected in the current study focusing on Ag and Cu surfaces.

URL<Go to ISI>://000274002300105
DOI10.1103/Physrevb.81.035415