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Title: Performance of the strongly constrained and appropriately normed density functional for solid-state materials

Journal Article · · Physical Review Materials
ORCiD logo [1];  [1]
  1. Northwestern Univ., Evanston, IL (United States)
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Constructed to satisfy 17 known exact constraints for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient-approximation functional has shown early promise for accurately describing the electronic structure of molecules and solids. One open question is how well SCAN predicts the formation energy, a key quantity for describing the thermodynamic stability of solid-state compounds. To answer this question, we perform an extensive benchmark of SCAN by computing the formation energies for a diverse group of nearly 1000 crystalline compounds for which experimental values are known. Due to an enhanced exchange interaction in the covalent bonding regime, SCAN substantially decreases the formation energy errors for strongly bound compounds, by approximately 50% to 110 meV/atom, as compared to the generalized gradient approximation of Perdew, Burke, and Ernzerhof (PBE). However, for intermetallic compounds, SCAN performs moderately worse than PBE with an increase in formation energy error of approximately 20%, stemming from SCAN's distinct behavior in the weak bonding regime. The formation energy errors can be further reduced via elemental chemical potential fitting. We find that SCAN leads to significantly more accurate predicted crystal volumes, moderately enhanced magnetism, and mildly improved band gaps as compared to PBE. Altogether, SCAN represents a significant improvement in accurately describing the thermodynamics of strongly bound compounds.

Research Organization:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0015106; AC02-05CH11231
OSTI ID:
1457131
Alternate ID(s):
OSTI ID: 1456297
Journal Information:
Physical Review Materials, Vol. 2, Issue 6; ISSN 2475-9953
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 86 works
Citation information provided by
Web of Science

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Cited By (22)

Density Functional Theory for Battery Materials journal September 2019
The role of decomposition reactions in assessing first-principles predictions of solid stability journal January 2019
Coordination corrected ab initio formation enthalpies journal May 2019
Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals journal October 2018
Comparative study of the PBE and SCAN functionals: The particular case of alkali metals journal April 2019
Origin of structural stability of ScH 3 molecular nanowires and their chemical-bonding behavior: Correlation effects of the Sc 3d electrons journal May 2019
Regularized SCAN functional journal April 2019
Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions journal September 2019
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy journal October 2019
Improved description of hematite surfaces by the SCAN functional journal January 2020
WIEN2k: An APW+lo program for calculating the properties of solids journal February 2020
Correlated materials design: prospects and challenges journal December 2018
Rationalizing accurate structure prediction in the meta-GGA SCAN functional journal July 2019
Analysis of over-magnetization of elemental transition metal solids from the SCAN density functional journal July 2019
Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation journal July 2019
Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism journal November 2018
Correlated materials design: prospects and challenges text January 2018
Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism text January 2018
Correlation effects on ground-state properties of ternary Heusler alloys: first-principles study text January 2019
Regularized SCAN functional text January 2019
Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional text January 2019
On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy text January 2019

Figures / Tables (8)

FIG. 1.(p. 2)figure FIG. 1.
FIG. 2.(p. 2)figure FIG. 2.
FIG. 3.(p. 5)figure FIG. 3.
FIG. 4.(p. 6)figure FIG. 4.
FIG. 5.(p. 6)figure FIG. 5.
FIG. 6.(p. 7)figure FIG. 6.
FIG. 7.(p. 8)figure FIG. 7.
FIG. 8.(p. 9)figure FIG. 8.

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