Assessing common density functional approximations for the ab initio description of monovacancies in metals
2009 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 80, no 20Article in journal (Refereed) Published
Using the exact muffin-tin orbitals method, we investigate the accuracy of five common density functional approximations for the theoretical description of the formation energy of monovacancies in three close-packed metals. Besides the local density approximation (LDA), we consider two generalized gradient approximation developed by Perdew and co-workers (PBE and PBEsol) and two gradient-level functionals obtained within the subsystem functional approach (AM05 and LAG). As test cases, we select aluminum, nickel, and copper, all of them adopting the face centered cubic crystallographic structure. Our results show that, compared to the recommended experimental values, LDA is be the most reliable approximation for the vacancy formation energies in these metals. However, taking into account also the performances of the functionals for the equation of state changes the final verdict in favor of the generalized gradient approximations.
Place, publisher, year, edition, pages
2009. Vol. 80, no 20
vacancy-formation energies, electron-gas, 1st-principles calculations, transition-metals, aluminum, fcc, fe, impurities, perovskite, alloys
IdentifiersURN: urn:nbn:se:kth:diva-19006DOI: 10.1103/PhysRevB.80.205121ISI: 000272311400049ScopusID: 2-s2.0-77954720407OAI: oai:DiVA.org:kth-19006DiVA: diva2:337053
QC 201005252010-08-052010-08-052013-02-28Bibliographically approved