Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations
2016 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 117, no 6, 066401Article in journal (Refereed) Published
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, 066401
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-303115DOI: 10.1103/PhysRevLett.117.066401ISI: 000380966400007OAI: oai:DiVA.org:uu-303115DiVA: diva2:1032994
FunderSwedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)