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Shortcomings of meta-GGA functionals when describing magnetism

Fabien Tran1, Guillaume Baudesson1,2, Jesús Carrete1, Georg K. H. Madsen1, Peter Blaha1, Karlheinz Schwarz1, and David J. Singh3

  • 1Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
  • 2Univ Rennes, ENSCR, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, F-35000 Rennes, France
  • 3Department of Physics and Astronomy, University of Missouri, Columbia, Missouri 65211-7010, USA

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Phys. Rev. B 102, 024407 – Published 6 July, 2020

DOI: https://doi.org/10.1103/PhysRevB.102.024407

Abstract

Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic moments in itinerant ferromagnetic metals. However, this behavior is not inherent to the MGGA level of approximation since TPSS, for instance, does not lead to such severe overestimations. In order to provide a broader view of the accuracy of MGGA functionals for magnetism, we extend the assessment to more functionals but also to antiferromagnetic solids. The results show that to describe magnetism there is overall no real advantage in using a MGGA functional compared to GGAs. For both types of approximation, an improvement in ferromagnetic metals is necessarily accompanied by a deterioration (underestimation) in antiferromagnetic insulators, and vice versa. We also provide some analysis in order to understand in more detail the relation between the mathematical form of the functionals and the results.

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Phys. Rev. B 102, 024407– Published 6 July, 2020
  • Received 9 April 2020
  • Revised 2 June 2020
  • Accepted 22 June 2020
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