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Title: Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional

Abstract

Current investigations have revealed that the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation exchange-correlation functional significantly over-magnetizes elemental Fe, Co, and Ni solids. For the paradigmatic case, bcc Fe, the error relative to experiment is ≳ 20 % . A comparative analysis of magnetization results from SCAN and its deorbitalized counterpart, SCAN-L, leads to identification of the source of the discrepancy. It is not from the difference between Kohn-Sham (SCAN-L) and generalized Kohn-Sham (SCAN) procedures. The key is the iso-orbital indicator α (the ratio of the local Pauli and Thomas-Fermi kinetic energy densities). Its deorbitalized counterpart α L has more dispersion in both spin channels with respect to magnetization in an approximate region between 0.6 and 1.2 bohrs around an Fe nucleus. The overall effect is that the SCAN switching function evaluated with α L reduces the energetic disadvantage of the down channel with respect to up compared to the original α , which in turn reduces the magnetization. This identifies the origin of the SCAN magnetization error as insensitivity of the SCAN switching function to α values in the approximate range 0.5 ≲ α ≲ 0.8 and oversensitivity for α ≳ 0.8 .

Authors:
ORCiD logo [1];  [1]
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  1. Univ. of Florida, Gainesville, FL (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Molecular Magnetic Quantum Materials (M2QM); Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1601769
Alternate Identifier(s):
OSTI ID: 1546474
Grant/Contract Number:  
SC0019330; SC0002139
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:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Mejía-Rodríguez, Daniel, and Trickey, S. B. Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.100.041113.
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Mejía-Rodríguez, Daniel, & Trickey, S. B. Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional. United States. https://doi.org/10.1103/PhysRevB.100.041113
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Mejía-Rodríguez, Daniel, and Trickey, S. B. Thu . "Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional". United States. https://doi.org/10.1103/PhysRevB.100.041113. https://www.osti.gov/servlets/purl/1601769.
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@article{osti_1601769,
title = {Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional},
author = {Mejía-Rodríguez, Daniel and Trickey, S. B.},
abstractNote = {Current investigations have revealed that the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation exchange-correlation functional significantly over-magnetizes elemental Fe, Co, and Ni solids. For the paradigmatic case, bcc Fe, the error relative to experiment is ≳20%. A comparative analysis of magnetization results from SCAN and its deorbitalized counterpart, SCAN-L, leads to identification of the source of the discrepancy. It is not from the difference between Kohn-Sham (SCAN-L) and generalized Kohn-Sham (SCAN) procedures. The key is the iso-orbital indicator α (the ratio of the local Pauli and Thomas-Fermi kinetic energy densities). Its deorbitalized counterpart αL has more dispersion in both spin channels with respect to magnetization in an approximate region between 0.6 and 1.2 bohrs around an Fe nucleus. The overall effect is that the SCAN switching function evaluated with αL reduces the energetic disadvantage of the down channel with respect to up compared to the original α, which in turn reduces the magnetization. This identifies the origin of the SCAN magnetization error as insensitivity of the SCAN switching function to α values in the approximate range 0.5≲α≲0.8 and oversensitivity for α≳0.8.},
doi = {10.1103/PhysRevB.100.041113},
journal = {Physical Review B},
number = 4,
volume = 100,
place = {United States},
year = {Thu Jul 18 00:00:00 EDT 2019},
month = {Thu Jul 18 00:00:00 EDT 2019}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.100.041113
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Citation Metrics:
Cited by: 31 works
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Figures / Tables:

FIG. 1 FIG. 1: Fixed spin-moment energy versus magnetic moment for bcc Fe at aexp from PBE, SCAN, SCAN-L, TPSS and TPSS-L. Dots show minimum FSM energy values. Experimental value from Ref. 10.
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Works referenced in this record:

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Deorbitalized meta-GGA exchange-correlation functionals in solids
journal, September 2018

Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism
journal, November 2018

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Density functional methods for the magnetism of transition metals: SCAN in relation to other functionals
journal, July 2019

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Accurate Semilocal Density Functional for Condensed-Matter Physics and Quantum Chemistry
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Assessing the performance of the Tao-Mo semilocal density functional in the projector-augmented-wave method
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  • Jana, Subrata; Patra, Abhilash; Samal, Prasanjit
  • The Journal of Chemical Physics, Vol. 149, Issue 4
  • DOI: 10.1063/1.5040786

Assessing the SCAN functional for itinerant electron ferromagnets
journal, September 2018

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Regularized SCAN functional
journal, April 2019

  • Bartók, Albert P.; Yates, Jonathan R.
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  • DOI: 10.1063/1.5094646

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Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
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Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
journal, November 2017

Enhancing the efficiency of density functionals with an improved iso-orbital indicator
journal, January 2019

Performance of the strongly constrained and appropriately normed density functional for solid-state materials
journal, June 2018

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preprint, January 2015

Deorbitalized meta-GGA Exchange-Correlation Functionals in Solids
text, January 2018

Regularized SCAN functional
text, January 2019

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    Works referencing / citing this record:

    Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
    journal, September 2019

    • Tran, Fabien; Doumont, Jan; Kalantari, Leila
    • Journal of Applied Physics, Vol. 126, Issue 11
    • DOI: 10.1063/1.5118863

    Comment on “Regularized SCAN functional” [J. Chem. Phys. 150, 161101 (2019)]
    journal, November 2019

    • Mejía-Rodríguez, D.; Trickey, S. B.
    • The Journal of Chemical Physics, Vol. 151, Issue 20
    • DOI: 10.1063/1.5120408

    First-principles calculation of spin and orbital contributions to magnetically ordered moments in Sr 2 IrO 4
    journal, April 2020

    On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy
    journal, October 2019

    • Tran, Fabien; Doumont, Jan; Blaha, Peter
    • The Journal of Chemical Physics, Vol. 151, Issue 16
    • DOI: 10.1063/1.5126393
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      Figures / Tables found in this record:

      FIG. 1 (p. 2)figure
      TABLE I (p. 2)table
      FIG. 2 (p. 3)figure
      FIG. 3 (p. 3)figure
      FIG. 4 (p. 3)figure
      FIG. 5 (p. 4)figure
      TABLE II (p. 4)table
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