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https://hdl.handle.net/10316/8203
Title: | Surface energies of simple metals from slabs: Comparison of exchange-correlation density functionals | Authors: | Fiolhais, Carlos Almeida, L. M. |
Issue Date: | 2005 | Citation: | International Journal of Quantum Chemistry. 101:6 (2005) 645-650 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 |
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 | URI: | https://hdl.handle.net/10316/8203 | DOI: | 10.1002/qua.20321 | Rights: | openAccess |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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