Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional ApproximationsShow others and affiliations
2016 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 117, no 6, article id 066401Article in journal (Refereed) Published
Abstract [en]
Semilocal density functional approximations occupy the second rung of the Jacob's ladder model and are thus expected to have certain limits to their applicability. A recent study [Y. Zhang, G. Kresse, and C. Wolverton, Phys. Rev. Lett. 112, 075502 (2014)] hypothesizes that the formation energy, being one of the key quantities in alloy theory, would be beyond the grasp of semilocal density functional theory (DFT). Here, we explore the physics of semilocal DFT formation energies and shed light on the connection between the accuracy of the formation energy and the ability of a semilocal approximation to produce accurate lattice constants. We demonstrate that semilocal functionals designed to perform well for alloy constituents can concomitantly solve the problem of alloy formation energies.
Place, publisher, year, edition, pages
2016. Vol. 117, no 6, article id 066401
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-303115DOI: 10.1103/PhysRevLett.117.066401ISI: 000380966400007OAI: oai:DiVA.org:uu-303115DiVA, id: diva2:1032994
Funder
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)2016-10-052016-09-152017-11-30Bibliographically approved