Lattice dynamics and structural phase stability of group-IV elemental solids with the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:msup> <mml:mrow> <mml:mi mathvariant="normal">r</mml:mi> </mml:mrow> <mml:mn>2</mml:mn> </
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 (r$^2$SCAN) has been suggested as a replacement for SCAN in high-throughput applications. Here, we assess the accuracy and reliability of the r$^2$SCAN meta-GGA functional for the group-IV elemental solids carbon (C), silicon (Si), germanium (Ge), and tin (Sn). We show that the r$^2$SCAN functional agrees closely with its parent functional SCAN for elastic constants, bulk moduli, and phonon dispersions, but the numerical stability of r$^2$SCAN 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 r$^2$SCAN performs much worse than SCAN for the $α\leftrightarrow β$ phase transition of both Ge and Sn, yielding larger phase energy differences and transition pressures.
Authors
- Alfredo Pasquarello (ORCID: https://orcid.org/0000-0002-9142-2799)
- Stefan Riemelmoser (ORCID: https://orcid.org/0000-0002-9202-2906)
Institutions
- École Polytechnique Fédérale de Lausanne (CH)
Publication Details
- Journal
- Physical review. B./Physical review. B
- Published
- 2026-02-25
- DOI
- https://doi.org/10.1103/znkf-3g37
- Primary Topic
- Quasicrystal Structures and Properties
- Type
- article
- Field-Weighted Citation Impact
- 0.00