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

Fu, Yuhao; Singh, David J.

doi:10.1103/PhysRevLett.121.207201

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

Journal Article · Wed Nov 14 00:00:00 EST 2018 · Physical Review Letters

DOI:https://doi.org/10.1103/PhysRevLett.121.207201· OSTI ID:1482166

Fu, Yuhao ^[1]; Singh, David J. ^[1]

Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy

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.

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Research Organization:: Univ. of Missouri, Columbia, MO (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019114

OSTI ID:: 1482166

Alternate ID(s):: OSTI ID: 1482152

Journal Information:: Physical Review Letters, Vol. 121, Issue 20; ISSN 0031-9007

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 51 works

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