Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals

Yuhao Fu and David J. Singh
Phys. Rev. B 100, 045126 – Published 18 July 2019

Abstract

We report tests of various density functionals for ferromagnetic Fe, Co, and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in behavior to functionals that yield localized behavior, such as hybrid functionals, than other semilocal functionals that are tested. The results are understood in terms of a tendency to differentiate orbitals, favoring integer occupation, which is necessary for a correct description of atomic systems, but inappropriate for the open shell metallic ferromagnetic metals studied here. Not only is the exchange splitting for open shells enhanced with SCAN, but also as seen in Ni, there is much more band dependence with significantly more overestimation for bands corresponding to the partially filled orbitals.

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  • Received 26 April 2019
  • Revised 23 June 2019

DOI:https://doi.org/10.1103/PhysRevB.100.045126

©2019 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yuhao Fu and David J. Singh*

  • Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211-7010, USA

  • *singhdj@missouri.edu

See Also

Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional

Daniel Mejía-Rodríguez and S. B. Trickey
Phys. Rev. B 100, 041113(R) (2019)

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Vol. 100, Iss. 4 — 15 July 2019

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