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Density functional study of vacancies and surfaces in metals
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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
Abstract [en]

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.
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Physical Sciences
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URN: urn:nbn:se:uu:diva-148078DOI: 10.1088/0953-8984/23/4/045006ISI: 000286142800007OAI: oai:DiVA.org:uu-148078DiVA: diva2:401270
Available from: 2011-03-02 Created: 2011-03-01 Last updated: 2017-12-11Bibliographically approved

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Johansson, BörjeVitos, Levente

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