2026-06-01T16:00:30Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:z7tes-s0y64 2026-03-16T20:18:36Z openaire_data community-mcarchive

Haxhijaj, Adonis Haxhijaj, Adonis Riemelmoser, Stefan Pasquarello, Alfredo 2026-02-20 <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> application/x-xz application/x-xz text/plain https://doi.org/10.24435/materialscloud:dp-1f oai:materialscloud.org:z7tes-s0y64 mcid:2026.44 eng Materials Cloud https://doi.org/10.1103/znkf-3g37 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:41-8x info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode DFT phonons VASP Lattice dynamics and structural phase stability of group IV elemental solids with the r²SCAN functional info:eu-repo/semantics/other