Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals

TL;DR

This paper evaluates the accuracy of recent non-empirical meta-GGA density functionals in predicting lattice constants, bulk moduli, and cohesive energies of various metals, comparing them with established functionals.

Contribution

It systematically assesses the performance of TM, TMTPSS, and SCAN functionals on metallic properties, highlighting their strengths and limitations.

Findings

TM accurately predicts lattice constants.

PBE and TPSS perform better for cohesive energies.

SCAN shows competitive accuracy across properties.

Abstract

The bulk properties (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) semilocal exchange-correlation functionals. To establish the applicability, broadness and accuracy of meta-GGA functionals we also put the results of PBE (Perdew-Burke-Ernzerhof) and PBEsol (PBE reparametrized for solids) functionals. The interesting feature of the present paper is that it measures the accuracy of the recently developed TM (Tao-Mo) and TMTPSS (TM exchange with Tao-Perdew-Staroverov-Scuseria (TPSS) correlation) and SCAN (Strongly Constrained and Appropriately Normed) functionals on describing aforementioned properties. The present systematic investigation shows that the TM is accurate in describing the lattice constants while for cohesive energies and bulk moduli the accuracy is biased towards the PBE and TPSS functionals.