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:
-
- 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. https://doi.org/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. https://doi.org/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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