Density Functional Methods for the Magnetism of Transition Metals: SCAN in Relation to Other Functionals

Abstract

We report tests of various density functionals for ferromagnetic, Fe, Co and Ni with a focus on characterizing the behavior of the so-called strongly constrained and appropriately normed (SCAN) functional. It is found that SCAN is closer in behavior to functionals that yield localized behavior, such as hybrid functionals, than other semilocal functionals that are tested. The results are understood in terms of a tendency to differentiate orbitals, favoring integer occupation, which is necessary for a correct description of atomic systems, but inappropriate for the open shell metallic ferromagnetic metals studied here.

References in corpus (3)

• Electronic structure of the iron-based superconductor LaOFeP
• The discontinuous nature of the exchange-correlation functional -- critical for strongly correlated systems
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional

Cited by in corpus (20)

• Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory
• Shortcomings of meta-GGA functionals when describing magnetism
• Analysis of over-magnetization of elemental transition metal solids from the SCAN Density Functional
• Systematic DFT+U and Quantum Monte Carlo benchmark of magnetic two-dimensional (2D) CrX${}_3$ (X = I, Br, Cl, F)
• Implementation of self-consistent MGGA functionals in augmented plane wave based methods
• Electronic and magnetic properties of perovskite selenite and tellurite compounds: CoSeO${}_3$, NiSeO${}_3$, CoTeO${}_3$ and NiTeO${}_3$
• The role of electron correlations in the electronic structure of putative Chern magnet TbMn${}_6$Sn${}_6$
• Evaluating SCAN and r${}^2$SCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials
• Constraints on magnetism and correlations in RuO${}_2$ from lattice dynamics and Mössbauer spectroscopy
• Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe${}_2$ with charge density wave states
• Partially deorbitalized meta-GGA
• Violation of the Rule of Parsimony: Mixed Local Moment and Itinerant Fe Magnetism in Fe${}_3$GeN
• Accuracy of metaGGA functionals in describing transition metal fluorides
• Layer-dependent spin-resolved electronic structure of ferromagnetic triple-layered ruthenate Sr${}_4$Ru${}_3$O${}_{10}$
• Magnetic phase diagram of the austenitic Mn-rich Ni-Mn-(In,Sn) Heusler alloys
• A first-principles-based study of the thermodynamics of competing low-energy states in correlated materials: Example of cuprates
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo
• Importance of bond exchange in MnC structural stability and half-metallic ferromagnetism: a comprehensive density functional benchmark study
• Stripe Antiferromagnetic Ground-State Configuration of FeSe Revealed by Density Functional Theory
• Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties