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

## TL;DR

This paper evaluates the SCAN density functional's effectiveness in modeling the magnetism of transition metals Fe, Co, and Ni, highlighting its tendency to favor localized behavior over metallic characteristics.

## Contribution

It provides a comparative analysis of SCAN against other functionals, revealing its similarity to localized functionals and discussing implications for metallic ferromagnets.

## Key findings

- SCAN behaves like localized functionals, favoring integer orbital occupations.
- Other semilocal functionals are less effective for metallic ferromagnets.
- SCAN's behavior may be inappropriate for open-shell metallic systems.

## 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.