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

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.

References in corpus (16)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• A More Accurate Generalized Gradient Approximation for Solids
• Assessing the Performance of Recent Density Functionals for Bulk Solids
• Density-based mixing parameter for hybrid functionals
• Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
• VO2: A Novel View from Band Theory
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
• Why Ni${}_3$Al is an itinerant ferromagnet but Ni${}_3$Ga is not
• Electronic structure of CrN: A comparison between different exchange correlation potentials
• Accounting for spin fluctuations beyond LSDA in the density functional theory
• The HSE hybrid functional within the FLAPW method and its application to GdN
• Spin Fluctuations and the Magnetic Phase Diagram of ZrZn2
• Interplay between magnetic, electronic and vibrational effects in monolayer Mn_3O_4 grown on Pd(100)
• Optimized effective potential method with exact exchange and static RPA correlation

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