Publication

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

Alfredo Pasquarello
2026

Abstract

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.

Official source

https://infoscience.epfl.ch/entities/publication/0ac9adbb-227b-432d-8dfd-0bc7d73ff6cc

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Alfredo Pasquarello
2026

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/0ac9adbb-227b-432d-8dfd-0bc7d73ff6cc

About this result

Related concepts (32)

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Phase transition

In chemistry, thermodynamics, and other related fields, a phase transition (or phase change) is the physical process of transition between one state of a medium and another. Commonly the term is used to refer to changes among the basic states of matter: solid, liquid, and gas, and in rare cases, plasma. A phase of a thermodynamic system and the states of matter have uniform physical properties. During a phase transition of a given medium, certain properties of the medium change as a result of the change of external conditions, such as temperature or pressure.

Glass transition

The glass–liquid transition, or glass transition, is the gradual and reversible transition in amorphous materials (or in amorphous regions within semicrystalline materials) from a hard and relatively brittle "glassy" state into a viscous or rubbery state as the temperature is increased. An amorphous solid that exhibits a glass transition is called a glass. The reverse transition, achieved by supercooling a viscous liquid into the glass state, is called vitrification.

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

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