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Nonequivalence of the generalized gradient approximations PBE and PW91
Sandia National Laboratories, Albuquerque, NM, USA.
Royal Institute of Technology, AlbaNova University Center, Stockholm, Sweden.
Sandia National Laboratories, Albuquerque, NM, USA.
Sandia National Laboratories, Albuquerque, NM, USA.
2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 19, 195123- p.Article in journal (Refereed) Published
Abstract [en]

Two of the most popular generalized gradient approximations used in the applications of the density functional theory, PW91 and PBE, are generally regarded as essentially equivalent. They produce similar numerical results for many simple properties, such as lattice constants, bulk moduli, and atomization energies. We examine more complex properties of systems with electronic surface regions, with the specific application of the monovacancy formation energies of Pt and Al. A surprisingly large and consistent discrepancy between PBE and PW91 results is obtained. This shows that despite similarities found between some simple material properties, PBE and PW91 are not equivalent. The differences obtained for the monovacancy formation energies are related to differences in surface intrinsic errors which are substantiated using the idealized, well-controlled, jellium surface model. In view of the differences obtained with the PW91 and PBE functionals we develop separate surface intrinsic error corrections for these and revisit some earlier results.

Place, publisher, year, edition, pages
American Physical Society , 2006. Vol. 73, no 19, 195123- p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86298DOI: 10.1103/PhysRevB.73.195123ISI: 000237950400056OAI: diva2:576375
Available from: 2012-12-12 Created: 2012-12-12 Last updated: 2017-12-07

Open Access in DiVA

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