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

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.

Authors:
 [1];  [1]
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  1. 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) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1543085
Alternate Identifier(s):
OSTI ID: 1546481
Grant/Contract Number:  
SC0019114
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 100; Journal Issue: 4; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; Density functionals

Citation Formats

Fu, Yuhao, and Singh, David J. Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.045126.
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Fu, Yuhao, & Singh, David J. Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals. United States. https://doi.org/10.1103/PhysRevB.100.045126
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Fu, Yuhao, and Singh, David J. Thu . "Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals". United States. https://doi.org/10.1103/PhysRevB.100.045126. https://www.osti.gov/servlets/purl/1543085.
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@article{osti_1543085,
title = {Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals},
author = {Fu, Yuhao and Singh, David J.},
abstractNote = {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.},
doi = {10.1103/PhysRevB.100.045126},
journal = {Physical Review B},
number = 4,
volume = 100,
place = {United States},
year = {2019},
month = {7}
}
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Journal Article:
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https://doi.org/10.1103/PhysRevB.100.045126
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Cited by: 29 works
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Figures / Tables:

TABLE I TABLE I: Comparison of results for bcc Fe at the experimental lattice parameters using VASP and WIEN2k as employed here (see text).
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    Works referencing / citing this record:

    Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
    journal, September 2019

    • Tran, Fabien; Doumont, Jan; Kalantari, Leila
    • Journal of Applied Physics, Vol. 126, Issue 11
    • DOI: 10.1063/1.5118863

    Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional
    journal, July 2019

    Interplay of electronic, magnetic, and structural properties of GdB 6 from first principles
    journal, September 2019

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      Figures / Tables found in this record:

      TABLE I (p. 2)table
      FIG. 1 (p. 3)figure
      FIG. 2 (p. 3)figure
      FIG. 3 (p. 3)figure
      FIG. 4 (p. 4)figure
      FIG. 5 (p. 4)figure
      Table II (p. 4)table
      FIG. 6 (p. 5)figure
      FIG. 7 (p. 5)figure
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