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

TL;DR

The paper evaluates the SCAN density functional's effectiveness in modeling transition metal magnetism, revealing limitations in accurately predicting phase stability and magnetic properties of iron and other transition metals.

Contribution

It identifies the shortcomings of the SCAN functional in describing magnetic phases of transition metals, highlighting overestimated magnetism tendencies.

Findings

SCAN overestimates magnetic energies in transition metals

It fails to accurately predict phase stability of iron

Limitations are observed across several transition metals

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.