Shortcomings of meta-GGA functionals when describing magnetism

2020/04/30 by Fabien Tran, Guillaume Baudesson, Jesús Carrete +4
Materials Science · Mathematics · Physics and Astronomy · #Antiferromagnetism #Computer science #Condensed matter physics #Data mining #Ferromagnetism #Magnetic Properties and Applications #Magnetic moment #Magnetic properties of thin films #Magnetism #Materials science #Mathematics #Physics #Relation (database) #Statistical physics #ZnO doping and properties #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.102.024407

published as Phys. Rev. B 102, 024407 (2020)

arxiv created 2020/06/02 · openalex publication_date 2020/07/06 · arxiv updated 2020/07/08 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Several recent studies have shown that SCAN, a functional belonging to the meta-generalized gradient approximation (MGGA) family, leads to significantly overestimated magnetic moments in itinerant ferromagnetic metals. However, this behavior is not inherent to the MGGA level of approximation since TPSS, for instance, does not lead to such severe overestimations. In order to provide a broader view of the accuracy of MGGA functionals for magnetism, we extend the assessment to more functionals but also to antiferromagnetic solids. The results show that to describe magnetism there is overall no real advantage in using a MGGA functional compared to GGAs. For both types of approximation, an improvement in ferromagnetic metals is necessarily accompanied by a deterioration (underestimation) in antiferromagnetic insulators, and vice versa. We also provide some analysis in order to understand in more detail the relation between the mathematical form of the functionals and the results.

Citations

• WhyNi3AlIs an Itinerant Ferromagnet butNi3GaIs Not
• Ferromagnetic properties ofZrZn2
• Accounting for spin fluctuations beyond local spin density approximation in the density functional theory
• Projector augmented-wave method
• Orbital moment in CoO and in NiO
• Generalized Gradient Approximation Made Simple
• Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
• Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
• Self-interaction correction to density-functional approximations for many-electron systems
• Spin fluctuations and the magnetic phase diagram ofZrZn2
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set
• Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu fromab initioHamiltonians
• The calculation of atomic fields
• Self-Consistent Equations Including Exchange and Correlation Effects
• Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
• Benchmark tests of a strongly constrained semilocal functional with a long-range dispersion correction
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Zur Theorie der Kernmassen
• WIEN2k: An APW+lo program for calculating the properties of solids
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation