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Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations
Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Ion & Electron Beams, Dalian 116024, Peoples R China..
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland..
Tampere Univ Technol, Dept Phys, FI-33101 Tampere, Finland.;Aalto Univ, Sch Sci, Dept Appl Phys, COMP, POB 11100, FI-00076 Aalto, Finland..
Univ Turku, Dept Phys & Astron, FI-20014 Turku, Finland.;Turku Univ, Ctr Mat & Surfaces MatSurf, FI-20014 Turku, Finland..
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2016 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 117, no 6, 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, 066401
National Category
Condensed Matter Physics
URN: urn:nbn:se:uu:diva-303115DOI: 10.1103/PhysRevLett.117.066401ISI: 000380966400007OAI: oai:DiVA.org:uu-303115DiVA: diva2:1032994
Swedish Research CouncilSwedish Foundation for Strategic Research The Swedish Foundation for International Cooperation in Research and Higher Education (STINT)
Available from: 2016-10-05 Created: 2016-09-15 Last updated: 2016-10-05Bibliographically approved

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