Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/8203
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Fiolhais, Carlos | - |
dc.contributor.author | Almeida, L. M. | - |
dc.date.accessioned | 2009-02-09T14:16:41Z | - |
dc.date.available | 2009-02-09T14:16:41Z | - |
dc.date.issued | 2005 | en_US |
dc.identifier.citation | International Journal of Quantum Chemistry. 101:6 (2005) 645-650 | en_US |
dc.identifier.citation | FIOLHAIS, Carlos ; ALMEIDA, Luís M. ; FIOLHAIS, Carlos – Surface energies of simple metals from slabs : comparison of exchange-correlation density functionals. International Journal of Quantum Chemistry. New York : John Wiley. ISSN 0020-7808. Vol. 101, n.º 6 (2005), p. 645-650 | - |
dc.identifier.uri | https://hdl.handle.net/10316/8203 | - |
dc.description.abstract | Surface energies of some simple metals (Be, Al, Mg, Li, and Na) were calculated within density functional theory. Various approximations for the exchange and correlation were tested: local density approximation (LDA), generalized gradient approximations (GGA), and meta-generalized gradient approximation (MGGA). We used the Crystal98 code to calculate slabs with one to 10 layers using both all-electron and pseudopotential approaches. The extraction of the surface energy from the series of slab energies was done by the linear-fitting method. Our LDA and GGA results agree reasonably well with those from other authors. The MGGA values are, in general, close to LDA and higher than GGA ones, a pattern also observed in the jellium model. They also agree reasonably well with the experimental data. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 | en_US |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Surface energies of simple metals from slabs: Comparison of exchange-correlation density functionals | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1002/qua.20321 | en_US |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.grantfulltext | open | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CFisUC – Center for Physics of the University of Coimbra | - |
crisitem.author.orcid | 0000-0002-1527-0738 | - |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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