Application of screened hybrid functionals to the bulk transition metals Rh, Pd, and Pt

TL;DR

This study evaluates the effectiveness of screened hybrid functionals in predicting the properties of bulk transition metals Rh, Pd, and Pt, revealing improved geometries but questionable magnetic predictions compared to experimental data.

Contribution

It demonstrates the application of the YS-PBE0 hybrid functional to transition metals and compares its accuracy with traditional functionals, highlighting limitations in magnetic state predictions.

Findings

Hybrid functional yields better equilibrium geometries than PBE.

Overall accuracy is comparable to LDA, not superior.

Predicts ferromagnetism contrary to experimental observations.

Abstract

We present the results of calculations on bulk transition metals Rh, Pd, and Pt using the screened hybrid functional YS-PBE0 [F. Tran and P. Blaha, Phys. Rev. B \textbf{83}, 235118 (2011)]. The results for the equilibrium geometry are compared with those obtained from (semi)local functionals, namely, the local density approximation and the generalized gradient approximation PBE of Perdew \textit{et al}. [J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. \textbf{77}, 3865 (1996)]. It is shown that the screened hybrid functional yields more accurate equilibrium geometry than PBE, but, overall, it is not more accurate than LDA. However, in contradiction with experiment, we find that the screened hybrid functional favors a ferromagnetic state as the ground state for all three transition metals. Therefore, the use of hybrid functionals for, e.g., the study of catalytically active systems with correlated oxides on a metal support is questionable.