Lattice dynamics and structural phase stability of group-IV elemental solids with the functional
Phys. Rev. B 113, 104105 – Published 16 March, 2026
DOI: https://doi.org/10.1103/znkf-3g37
Abstract
The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (meta-GGA) functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form has been suggested as a replacement for SCAN in high-throughput applications. Here, we assess the accuracy and reliability of the meta-GGA functional for the group-IV elemental solids carbon (C), silicon (Si), germanium (Ge), and tin (Sn). We show that the functional agrees closely with its parent functional SCAN for elastic constants, bulk moduli, and phonon dispersions, but the numerical stability of is superior. Both meta-GGA functionals outperform standard GGA (Perdew-Burke-Ernzerhof) in terms of accuracy and approach the level of common hybrid functionals (Heyd-Scuseria-Ernzerhof). However, we find that performs much worse than SCAN for the phase transition of both Ge and Sn, yielding larger phase energy differences and transition pressures.