Applicability of the Strongly Constrained and Appropriately Normed Density Functional to Transition-Metal Magnetism

Abstract

We find that the recently developed self-consistent and appropriately normed 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 toward magnetism and exaggeration of magnetic energies, which we also find in other transition metals.