Assessing the SCAN functional for itinerant electron ferromagnets

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 accuracy of the employed approximation to the exchange-correlation functional. Recently, the so-called strongly constrained approprietly normed (SCAN) 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.

References in corpus (15)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Error estimates for solid-state density-functional theory predictions: an overview by means of the ground-state elemental crystals
• Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
• Rungs 1 to 4 of DFT Jacob's ladder: extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
• Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• About the strength of correlation effects in the electronic structure of iron
• Orbital selective local moment formation in iron: first principle route to an effective model
• Fermi Surface and Electron Correlation Effects of Ferromagnetic Iron
• Self-energies in itinerant magnets: A focus on Fe and Ni
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method

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