Assessing the performance of the recent meta-GGA density functionals for describing the lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals

摘要

The bulk properties such as lattice constants, bulk moduli, and cohesive energies of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation) level semilocal exchange-correlation functionals. To establish the applicability, broadness, and accuracy of meta-GGA functionals, we also put the results obtained using PBE (Perdew-Burke-Ernzerhof) [J. P. Perdew et al., Phys. Rev. Lett. 77, 3865 (1996)] and PBE reparameterized for solid [J. P. Perdew et al., Phys. Rev. Lett. 100, 136406 (2008)] GGA functionals. The interesting feature of the present paper is that it measures the accuracy of the recently developed TM (Tao-Mo), TMTPSS [TM exchange with Tao-Perdew-Staroverov-Scuseria (TPSS)] [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] correlation, and strongly constrained and appropriately normed [J. Sun et al., Phys. Rev. Lett. 115, 036402 (2015)] functionals to calculate the aforementioned properties. Not only that, we also include other (popular) meta-GGA functionals in order to have a closer look at the performance of the meta-GGA functionals too. The present systematic investigation shows that the TM functional is accurate in describing the lattice constants while for cohesive energies and bulk moduli, the PBE and modified TPSS perform better compared to others. Published by AIP Publishing.