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:
-
- Vienna Univ. of Technology (Austria)
- Vienna Univ. of Technology (Austria); Univ. Rennes (France)
- 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}
}
Web of Science
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