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Title: Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

Abstract

Here we find that the recently developed self-consistent and appropriately normed meta-generalized gradient approximation, which has been found to provide highly accurate results for many materials, is, however, not able to describe the stability and properties of phases of Fe important for steel. Finally, this is due to an overestimated tendency toward magnetism and exaggeration of magnetic energies, which we also find in other transition metals.

Authors:
 [1];  [1]
  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Univ. of Missouri, Columbia, MO (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1482166
Alternate Identifier(s):
OSTI ID: 1482152
Grant/Contract Number:  
SC0019114
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 121; Journal Issue: 20; Journal ID: ISSN 0031-9007
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; magnetism; density functional theory

Citation Formats

Fu, Yuhao, and Singh, David J. Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism. United States: N. p., 2018. Web. doi:10.1103/PhysRevLett.121.207201.
Fu, Yuhao, & Singh, David J. Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism. United States. doi:10.1103/PhysRevLett.121.207201.
Fu, Yuhao, and Singh, David J. Wed . "Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism". United States. doi:10.1103/PhysRevLett.121.207201. https://www.osti.gov/servlets/purl/1482166.
@article{osti_1482166,
title = {Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism},
author = {Fu, Yuhao and Singh, David J.},
abstractNote = {Here we find that the recently developed self-consistent and appropriately normed meta-generalized gradient approximation, which has been found to provide highly accurate results for many materials, is, however, not able to describe the stability and properties of phases of Fe important for steel. Finally, this is due to an overestimated tendency toward magnetism and exaggeration of magnetic energies, which we also find in other transition metals.},
doi = {10.1103/PhysRevLett.121.207201},
journal = {Physical Review Letters},
number = 20,
volume = 121,
place = {United States},
year = {2018},
month = {11}
}

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Cited by: 11 works
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    Works referencing / citing this record:

    Rationalizing accurate structure prediction in the meta-GGA SCAN functional
    journal, July 2019