Shortcomings of meta-GGA functionals when describing magnetism

Tran, Fabien; Baudesson, Guillaume; Carrete, Jesús; Madsen, Georg K. H.; Blaha, Peter; Schwarz, Karlheinz; Singh, David J.

doi:10.1103/PhysRevB.102.024407

Title: Shortcomings of meta-GGA functionals when describing magnetism

Journal Article · Mon Jul 06 00:00:00 EDT 2020 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.102.024407· OSTI ID:1637327

^[1]; Baudesson, Guillaume ^[2];

^[1];

^[3]

Vienna Univ. of Technology (Austria)
Vienna Univ. of Technology (Austria); Univ. Rennes (France)
Univ. of Missouri, Columbia, MO (United States)

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 MGGAfunctionals 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. Furthermore, 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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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division

Grant/Contract Number:: SC0019114

OSTI ID:: 1637327

Journal Information:: Physical Review B, Vol. 102, Issue 2; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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