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Assessing the SCAN functional for itinerant electron ferromagnets

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Alling,  Björn
Department of Physics, Chemistry and Biology (IFM), Thin Film Physics Division, Linköping University, Linköping, Sweden;
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Citation

Ekholm, M., Gambino, D., Jönsson, H. J. M., Tasnádi, F., Alling, B., & Abrikosov, I. A. (2018). Assessing the SCAN functional for itinerant electron ferromagnets. Physical Review B, 98(9): 094413. doi:10.1103/PhysRevB.98.094413.


Cite as: https://hdl.handle.net/21.11116/0000-0003-A311-1
Abstract
Density functional theory is a standard model for condensed-matter theory and computational material science. The accuracy of density functional theory is limited by the accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained appropriately normed (SCAN) [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)PRLTAO0031-900710.1103/PhysRevLett.115.036402] functional has received a lot of attention due to promising results for covalent, metallic, ionic, as well as hydrogen- and van der Waals-bonded systems alike. In this work, we focus on assessing the performance of the SCAN functional for itinerant magnets by calculating basic structural and magnetic properties of the transition metals Fe, Co, and Ni. We find that although structural properties of bcc-Fe seem to be in good agreement with experiment, SCAN performs worse than standard local and semilocal functionals for fcc-Ni and hcp-Co. In all three cases, the magnetic moment is significantly overestimated by SCAN, and the 3d states are shifted to lower energies, as compared to experiments. © 2018 American Physical Society.