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dc.creatorPatra, A
dc.creatorBates, JE
dc.creatorSun, J
dc.creatorPerdew, JP
dc.date.accessioned2021-01-22T15:07:22Z
dc.date.available2021-01-22T15:07:22Z
dc.date.issued2017-10-31
dc.identifier.issn0027-8424
dc.identifier.issn1091-6490
dc.identifier.doihttp://dx.doi.org/10.34944/dspace/4847
dc.identifier.other29042509 (pubmed)
dc.identifier.urihttp://hdl.handle.net/20.500.12613/4865
dc.description.abstract© 2017, National Academy of Sciences. All rights reserved. We have computed the surface energies, work functions, and interlayer surface relaxations of clean (111), (100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret the surface energy from liquid metal measurements as the mean of the solid-state surface energies over these three lowest-index crystal faces. We compare experimental (and random phase approximation) reference values to those of a family of nonempirical semilocal density functionals, from the basic local density approximation (LDA) to our most advanced general purpose meta-generalized gradient approximation, strongly constrained and appropriately normed (SCAN). The closest agreement is achieved by the simplest density functional LDA, and by the most sophisticated one, SCAN+rVV10 (Vydrov–Van Voorhis 2010). The long-range van der Waals interaction, incorporated through rVV10, increases the surface energies by about 10%, and increases the work functions by about 3%. LDA works for metal surfaces through two known error cancellations. The Perdew–Burke–Ernzerhof generalized gradient approximation tends to underestimate both surface energies (by about 24%) and work functions (by about 4%), yielding the least-accurate results. The amount by which a functional underestimates these surface properties correlates with the extent to which it neglects van der Waals attraction at intermediate and long range. Qualitative arguments are given for the signs of the van der Waals contributions to the surface energy and work function. A standard expression for the work function in Kohn–Sham (KS) theory is shown to be valid in generalized KS theory. Interlayer relaxations from different functionals are in reasonable agreement with one another, and usually with experiment.
dc.format.extentE9188-E9196
dc.language.isoen
dc.relation.haspartProceedings of the National Academy of Sciences of the United States of America
dc.relation.isreferencedbyProceedings of the National Academy of Sciences
dc.rightsAll Rights Reserved
dc.subjectmetallic surfaces
dc.subjectdensity functional theory
dc.subjectvan der Waals interaction
dc.titleProperties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
dc.typeArticle
dc.type.genrePre-print
dc.relation.doi10.1073/pnas.1713320114
dc.ada.noteFor Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.edu
dc.creator.orcidPerdew, John P|0000-0003-4237-824X
dc.date.updated2021-01-22T15:07:19Z
refterms.dateFOA2021-01-22T15:07:23Z


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