title: Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations.
abstract: 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.
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden.|Key Laboratory of Materials Modification by Laser, Ion, and Electron Beams of Ministry of Education, Dalian University of Technology, Dalian 116024, China.
authors.forename: Li-Yun
authors.initials: LY
authors.lastname: Tian
authors.affiliation: Department of Physics and Astronomy, University of Turku, FI-20014 Turku, Finland.|Turku University Centre for Materials and Surfaces (MatSurf), FI-20014 Turku, Finland.
authors.forename: Henrik
authors.initials: H
authors.lastname: Levämäki
authors.affiliation: Tampere University of Technology, Department of Physics, FI-33101 Tampere, Finland.|COMP/Department of Applied Physics, Aalto University School of Science, P.O. Box 11100, FI-00076 Aalto, Finland.
authors.forename: Matti
authors.initials: M
authors.lastname: Ropo
authors.affiliation: Department of Physics and Astronomy, University of Turku, FI-20014 Turku, Finland.|Turku University Centre for Materials and Surfaces (MatSurf), FI-20014 Turku, Finland.
authors.forename: Kalevi
authors.initials: K
authors.lastname: Kokko
authors.affiliation: Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, Hungary.
authors.forename: Ágnes
authors.initials: Á
authors.lastname: Nagy
authors.affiliation: Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology, Stockholm SE-100 44, Sweden.|Department of Physics and Astronomy, Division of Materials Theory, Uppsala University, Box 516, SE-75121 Uppsala, Sweden.|Research Institute for Solid State Physics and Optics, Wigner Research Center for Physics, Budapest H-1525, P.O. Box 49, Hungary.
authors.forename: Levente
authors.initials: L
authors.lastname: Vitos