Lattice dynamics and structural phase stability of group IV elemental solids with the r²SCAN functional

DOI

<p>The strongly constrained and appropriately normed (SCAN) meta-GGA functional is a milestone achievement of electronic structure theory. Recently, a revised and restored form (r²SCAN) has been suggested as a replacement for SCAN in high-throughput applications. Here, we assess the accuracy and reliability of the r²SCAN meta-GGA functional for the group IV elemental solids carbon (C), silicon (Si), germanium (Ge), and tin (Sn). We show that the r²SCAN functional agrees closely with its parent functional SCAN for elastic constants, bulk moduli, and phonon dispersions, but the numerical stability of r²SCAN 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 r²SCAN performs much worse than SCAN for the α ↔ β phase transition of both Ge and Sn, yielding larger phase energy differences and transition pressures.<br><br>Here we make available the raw phonon dispersion data and VASP input files for an example phonon calculation.</p>

Identifier
DOI https://doi.org/10.24435/materialscloud:dp-1f
Related Identifier https://doi.org/10.1103/znkf-3g37
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:41-8x
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:z7tes-s0y64
Provenance
Creator Haxhijaj, Adonis; Riemelmoser, Stefan; Pasquarello, Alfredo
Publisher Materials Cloud
Contributor Haxhijaj, Adonis
Publication Year 2026
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/x-xz; text/plain
Discipline Materials Science and Engineering