Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism

2018/08/31 by Yuhao Fu, David J. Singh · 6 citations
Materials Science · Physics and Astronomy · #Magnetic Properties of Alloys #Magnetic and transport properties of perovskites and related materials #Magnetic properties of thin films #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.121.207201

published as Phys. Rev. Lett. 121, 207201 (2018)

arxiv created 2018/10/24 · openalex publication_date 2018/11/14 · arxiv updated 2018/11/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01

Abstract

We find that the recently developed self consistent and appropriately normed (SCAN) 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. This is due to an overestimated tendency towards magnetism and exaggeration of magnetic energies, which we also find in other transition metals.

Citations

• Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Density-functional thermochemistry. III. The role of exact exchange
• Self-Consistent Equations Including Exchange and Correlation Effects
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

Cited by

• Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties
• Shortcomings of meta-GGA functionals when describing magnetism
• Ab initio description of the Bi2Sr2CaCu2O8+δ electronic structure
• Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions
• Correlation effects on ground-state properties of ternary Heusler alloys: First-principles study
• David Joseph Singh [wikipedia]

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• A magnetic tight-binding model: correlations in ferromagnetic transition metals