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Title: Shortcomings of meta-GGA functionals when describing magnetism

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 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.

Authors:
ORCiD logo [1];  [2]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [3]
  1. Vienna Univ. of Technology (Austria)
  2. Vienna Univ. of Technology (Austria); Univ. Rennes (France)
  3. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
OSTI Identifier:
1637327
Grant/Contract Number:  
SC0019114
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 102; Journal Issue: 2; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; SCAN; metaGGA; antiferromagnetism; ferromagnetism; charge-transfer insulators; intermetallic compounds; Mott insulators; strongly correlated systems; transition metals; density functional theory

Citation Formats

Tran, Fabien, Baudesson, Guillaume, Carrete, Jesús, Madsen, Georg K. H., Blaha, Peter, Schwarz, Karlheinz, and Singh, David J. Shortcomings of meta-GGA functionals when describing magnetism. United States: N. p., 2020. Web. doi:10.1103/PhysRevB.102.024407.
Tran, Fabien, Baudesson, Guillaume, Carrete, Jesús, Madsen, Georg K. H., Blaha, Peter, Schwarz, Karlheinz, & Singh, David J. Shortcomings of meta-GGA functionals when describing magnetism. United States. https://doi.org/10.1103/PhysRevB.102.024407
Tran, Fabien, Baudesson, Guillaume, Carrete, Jesús, Madsen, Georg K. H., Blaha, Peter, Schwarz, Karlheinz, and Singh, David J. Mon . "Shortcomings of meta-GGA functionals when describing magnetism". United States. https://doi.org/10.1103/PhysRevB.102.024407. https://www.osti.gov/servlets/purl/1637327.
@article{osti_1637327,
title = {Shortcomings of meta-GGA functionals when describing magnetism},
author = {Tran, Fabien and Baudesson, Guillaume and Carrete, Jesús and Madsen, Georg K. H. and Blaha, Peter and Schwarz, Karlheinz and Singh, David J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.102.024407},
journal = {Physical Review B},
number = 2,
volume = 102,
place = {United States},
year = {Mon Jul 06 00:00:00 EDT 2020},
month = {Mon Jul 06 00:00:00 EDT 2020}
}

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