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

Fu, Yuhao; Singh, David J.

doi:10.1103/PhysRevB.100.045126

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

Journal Article · 18 July 2019 · Physical Review B

DOI: https://doi.org/10.1103/PhysRevB.100.045126 · OSTI ID:1543085

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

Univ. of Missouri, Columbia, MO (United States)

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.

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

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0019114

OSTI ID:: 1543085

Alternate ID(s):: OSTI ID: 1546481

Journal Information:: Physical Review B, Vol. 100, Issue 4; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 34 works

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