Comment on "First-principles studies on magnetic properties of rocksalt structure $M$C ($M$=Ca,Sr, and Ba) under pressure"[Appl. Phys. Lett. 98,182501(2011)]

TL;DR

This comment identifies that previous first-principles calculations on rocksalt MC compounds under pressure were nonconverged due to insufficient k-points, leading to unreliable results, and provides corrected recalculations.

Contribution

It highlights the importance of k-point convergence in first-principles calculations and offers corrected results for the magnetic properties of rocksalt MC compounds.

Findings

Original results were nonconverged and unreliable.

Corrected calculations show different magnetic behavior.

Emphasizes the need for proper k-point sampling in DFT studies.

Abstract

In this comment on 'First-principles studies on magnetic properties of rocksalt structure MC(M=Ca, Sr, and Ba) under pressure'[Appl. Phys. Lett. 98, 182501 (2011)]" we found that their results of the original paper are from nonconverged calculation with respect to the k-point mesh, because they used too few k-points. This gives meaningless results presented in Fig. 1, 2 and 3 in the paper. We recalculated the correpsonding curves.