Lattice dynamics and structural phase stability of group-IV elemental solids with the r$^2$SCAN functional
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| Format: | Preprint |
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2026
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| _version_ | 1866917348246552576 |
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| author | Haxhijaj, Adonis Riemelmoser, Stefan Pasquarello, Alfredo |
| author_facet | Haxhijaj, Adonis Riemelmoser, Stefan Pasquarello, Alfredo |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2601_11177 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Lattice dynamics and structural phase stability of group-IV elemental solids with the r$^2$SCAN functional Haxhijaj, Adonis Riemelmoser, Stefan Pasquarello, Alfredo Materials Science 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. |
| title | Lattice dynamics and structural phase stability of group-IV elemental solids with the r$^2$SCAN functional |
| topic | Materials Science |
| url | https://arxiv.org/abs/2601.11177 |