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  4. Lattice dynamics and structural phase stability of group-IV elemental solids with the r2SCAN functional
 
research article

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

Haxhijaj, Adonis  
•
Riemelmoser, Stefan  
•
Pasquarello, Alfredo  orcid-logo
January 1, 2026
Physical Review B

The strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation (metaGGA) 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.

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Type
research article
DOI
10.1103/ZNKF-3G37
Scopus ID

2-s2.0-105038260094

Author(s)
Haxhijaj, Adonis  

École Polytechnique Fédérale de Lausanne

Riemelmoser, Stefan  

École Polytechnique Fédérale de Lausanne

Pasquarello, Alfredo  orcid-logo

École Polytechnique Fédérale de Lausanne

Date Issued

2026-01-01

Published in
Physical Review B
Volume

113

Issue

10

Article Number

104105

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
May 18, 2026
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/263681
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