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Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Materials Science, Materials Theory.
2008 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 77, no 19, 195445- p.Article in journal (Refereed) Published
Abstract [en]

We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with the former generalized gradient approximation (PBE) and two gradient level functionals derived from model system approach (LAG and AM05). On the other hand, for close-packed metal surfaces, PBEsol has the same performance as AM05, giving significantly larger surface energies than PBE and LAG.

Place, publisher, year, edition, pages
2008. Vol. 77, no 19, 195445- p.
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Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-110034DOI: 10.1103/PhysRevB.77.195445ISI: 000256971600153OAI: oai:DiVA.org:uu-110034DiVA: diva2:275055
Available from: 2009-11-03 Created: 2009-11-02 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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