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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]
  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.
Fu, Yuhao, & Singh, David J. Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals. United States. doi:10.1103/PhysRevB.100.045126.
Fu, Yuhao, and Singh, David J. Thu . "Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals". United States. doi:10.1103/PhysRevB.100.045126. https://www.osti.gov/servlets/purl/1543085.
@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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