Assessing r2SCAN meta-GGA functional for structural parameters, cohesive energy, mechanical modulus and thermophysical properties of 3d, 4d and 5d transition metals

TL;DR

This study evaluates the r2SCAN meta-GGA density functional's accuracy in predicting structural, energetic, mechanical, and thermophysical properties of 3d, 4d, and 5d transition metals, demonstrating its balanced performance and suitability for high-throughput calculations.

Contribution

The paper provides a comprehensive comparison showing r2SCAN's reliable and balanced performance across various properties of transition metals, outperforming some traditional functionals.

Findings

r2SCAN matches PBEsol in accuracy for structural and thermophysical properties

r2SCAN outperforms LDA and PBE for cohesive energy calculations

r2SCAN is recommended for high-throughput thermophysical property evaluations

Abstract

The recent development of the accurate and efficient semilocal density functionals on the third rung of Jacob's ladder of density functional theory such as the revised regularized strongly constrained and appropriately normed (r2SCAN) density functional could enable the rapid and highly reliable prediction of the elasticity and temperature dependence of thermophysical parameters of refractory elements and their intermetallic compounds using quasi-harmonic approximation (QHA). Here, we present a comparative evaluation of the equilibrium cell volumes, cohesive energy, mechanical moduli, and thermophysical properties (Debye temperature and thermal expansion coefficient) for 22 transition metals using semilocal density functionals, including local density approximation (LDA), the Perdew-Burke-Ernzerhof (PBE) and PBEsol generalized gradient approximations (GGA), and the r2SCAN meta-GGA. PBEsol and r2SCAN deliver the same level of accuracies for structural, mechanical and thermophysical properties. Otherwise, PBE and r2SCAN perform better than LDA and PBEsol for calculating cohesive energies of transition metals. Among the tested density functionals, r2SCAN provides an overall well-balanced performance for reliably computing the cell volumes, cohesive energies, mechanical properties, and thermophysical properties of various 3d, 4d, and 5d transition metals using QHA. Therefore, we recommend that r2SCAN could be employed as a workhorse method to evaluate the thermophysical properties of transition metal compounds and alloys in the high throughput workflows.