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.

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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
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article

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> </

Alfredo Pasquarello, Stefan Riemelmoser
Physical review. B./Physical review. B
Quasicrystal Structures and Properties
article

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> </

Alfredo Pasquarello, Stefan Riemelmoser
article en

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 (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.

Physical review. B./Physical review. BVol. 113(10)
École Polytechnique Fédérale de Lausanne (CH)
Sustainable cities and communities
Openalex Percentile: Top 45%
Quasicrystal Structures and Properties
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