Density functional study of vacancies and surfaces in metals
2011 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 23, no 4, 045006- p.Article in journal (Refereed) Published
We compare the performances of three common gradient-level exchange-correlation functionals for metallic bulk, surface and vacancy systems. We find that approximations which, by construction, give similar results for the jellium surface, show large deviations for realistic systems. The particular charge density and density gradient dependence of the exchange-correlation energy densities are shown to be the reason behind the obtained differences. Our findings confirm that both the global (total energy) and the local (energy density) behavior of the exchange-correlation functional should be monitored for a consistent functional design.
Place, publisher, year, edition, pages
2011. Vol. 23, no 4, 045006- p.
Other Engineering and Technologies
IdentifiersURN: urn:nbn:se:kth:diva-30524DOI: 10.1088/0953-8984/23/4/045006ISI: 000286142800007ScopusID: 2-s2.0-78651486894OAI: oai:DiVA.org:kth-30524DiVA: diva2:401897
FunderSwedish Research Council
QC 201103042011-03-042011-02-282013-02-28Bibliographically approved