Search Menu
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information
Search Scholarly Publications

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)
+ Show Author Affiliations

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); USDOE
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: 102 works
Citation information provided by
Web of Science

References (78)

Generalized Gradient Approximation Made Simple journal October 1996
More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme journal May 2016
Exchange-Correlation Catastrophe in Cu-Au: A Challenge for Semilocal Density Functional Approximations journal August 2016
Projector augmented-wave method journal December 1994
Synergy of van der Waals and self-interaction corrections in transition metal monoxides journal September 2017
Hybrid functionals based on a screened Coulomb potential journal May 2003
The inorganic crystal structure data base journal May 1983
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional journal November 2005
Phosphorus allotropes: Stability of black versus red phosphorus re-examined by means of the van der Waals inclusive density functional method journal June 2017
Accuracy of first-principles interatomic interactions and predictions of ferroelectric phase transitions in perovskite oxides: Energy functional and effective Hamiltonian journal February 2017
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections journal February 2013
Jacob’s ladder of density functional approximations for the exchange-correlation energy conference January 2001
Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies journal October 1986
SGTE data for pure elements journal October 1991
Density functional theory and the band gap problem journal March 1985
First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators journal September 1985
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy journal April 2007
New developments in the Inorganic Crystal Structure Database (ICSD): accessibility in support of materials research and design journal May 2002
Energetics of MnO 2 polymorphs in density functional theory journal January 2016
Electronic structure calculations with dynamical mean-field theory journal August 2006
Ab initiomolecular dynamics for liquid metals journal January 1993
An accurate first-principles treatment of doping-dependent electronic structure of high-temperature cuprate superconductors journal March 2018
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional journal June 2016
High-precision sampling for Brillouin-zone integration in metals journal August 1989
All-Electron Self-Consistent G W Approximation: Application to Si, MnO, and NiO journal September 2004
Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential journal June 2009
Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies journal March 2012
Compilation of Energy Band Gaps in Elemental and Binary Compound Semiconductors and Insulators journal January 1973
Classification of chemical bonds based on topological analysis of electron localization functions journal October 1994
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles journal November 2016
Hubbard-corrected DFT energy functionals: The LDA+U description of correlated systems journal July 2013
Efficient first-principles prediction of solid stability: Towards chemical accuracy journal March 2018
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA journal July 2017
Nonempirical Meta-Generalized Gradient Approximations for Modeling Chemisorption at Metal Surfaces journal May 2018
Prescription for the design and selection of density functional approximations: More constraint satisfaction with fewer fits journal August 2005
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies journal December 2015
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
A simple measure of electron localization in atomic and molecular systems journal May 1990
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality journal October 2017
Accurate critical pressures for structural phase transitions of group IV, III-V, and II-VI compounds from the SCAN density functional journal March 2018
Special points for Brillouin-zone integrations journal June 1976
The AM05 density functional applied to solids journal February 2008
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Quasiparticle Self-Consistent G W Theory journal June 2006
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Hartree potential dependent exchange functional journal August 2016
Inhomogeneous Electron Gas journal November 1964
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids journal September 2003
Rung 3.5 density functionals: Another step on Jacob's ladder journal June 2012
Kinetic-energy-density dependent semilocal exchange-correlation functionals: S journal September 2016
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal September 2013
Semilocal density functionals and constraint satisfaction: Tutorial Reviews journal March 2016
Plane-wave pseudopotential implementation and performance of SCAN meta-GGA exchange-correlation functional for extended systems journal June 2017
Oxidation energies of transition metal oxides within the GGA + U framework journal May 2006
The Magnetization of Pure Iron and Nickel journal March 1971
Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation journal October 2016
Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides journal September 2017
Deorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals journal November 2017
Improved tetrahedron method for Brillouin-zone integrations journal June 1994
Gedanken densities and exact constraints in density functional theory journal May 2014
Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids journal May 2016
Accuracy of ab initio electron correlation and electron densities in vanadium dioxide journal November 2017
Assessing Density Functionals Using Many Body Theory for Hybrid Perovskites journal October 2017
Density functional theory and the band gap problem journal September 1986
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
High-resolution X-ray luminescence extension imaging journal February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies text January 2015
Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems text January 2013
Strongly Constrained and Appropriately Normed Semilocal Density Functional preprint January 2015
Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA text January 2017
Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids text January 2003
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO text January 2003
Quasiparticle Self-Consistent GW Theory text January 2005
Laplacian-level density functionals for the kinetic energy density and exchange-correlation energy text January 2006

Cited By (20)

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
Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation journal July 2019
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.

Similar Records

Related Subjects

36 MATERIALS SCIENCE