Cover Image

Lattice dynamics and structural phase stability of group-IV elemental solids with the r$^2$SCAN functional

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Haxhijaj, Adonis, Riemelmoser, Stefan, Pasquarello, Alfredo
Format:	Preprint
Published:	2026
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Performance of the r$^{2}$SCAN functional in transition metal oxides
by: Swathilakshmi, S., et al.
Published: (2023)

Advances and challenges of SCAN and r2SCAN density functionals in transition-metal compounds
by: Zhang, Yubo, et al.
Published: (2025)

Evaluating SCAN and r$^2$SCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials
by: Rezaei, Nafise, et al.
Published: (2025)

Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with the SCAN and r2SCAN meta-GGA functionals
by: Abbas, Ghulam, et al.
Published: (2025)

Assessing Vibrational Frequencies of CO Adsorbed on Cerium Oxide Surfaces Using SCAN and r2SCAN Functionals
by: Contreras-Payares, Alexander, et al.
Published: (2025)

Revisiting intrinsic spin defects in hexagonal boron nitride with r2SCAN
by: Filippatos, Petros-Panagis, et al.
Published: (2025)

Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
by: Bi, Sheng, et al.
Published: (2024)

Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
by: Falletta, Stefano, et al.
Published: (2025)

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach
by: Zhang, Yubo, et al.
Published: (2025)

MP-ALOE: An r2SCAN dataset for universal machine learning interatomic potentials
by: Kuner, Matthew C., et al.
Published: (2025)

AQVolt26: High-Temperature r$^2$SCAN Halide Dataset for Universal ML Potentials and Solid-State Batteries
by: Kim, Jiyoon, et al.
Published: (2026)

Assessing the SCAN functional for deep defects and small polarons in wide-bandgap semiconductors and insulators
by: Wickramaratne, Darshana, et al.
Published: (2023)

Linking quantum mechanical features to structural phase-transformation in inorganic solids
by: Singh, Prashant, et al.
Published: (2025)

Electride behavior at high pressure in silicon and other elements in solid and liquid phases
by: Ahmed, Salma, et al.
Published: (2025)

Sub-cycle field-driven dynamical Berry phase in solids
by: Faeyrman, Lior, et al.
Published: (2026)

Self-consistent random phase approximation and optimized hybrid functionals for solids
by: Pitts, Thomas, et al.
Published: (2025)

Electronic and structural properties of group IV materials and their polytypes
by: Ziembicki, Jakub, et al.
Published: (2024)

Matlantis-PFP v8: Universal Machine Learning Interatomic Potential with Better Experimental Agreements via r2SCAN Functional
by: Shinagawa, Chikashi, et al.
Published: (2026)

Energies and spectra of solids from the algorithmic inversion of dynamical Hubbard functionals
by: Chiarotti, Tommaso, et al.
Published: (2023)

Advances and Challenges of SCAN and r2SCAN Density Functionals in Transition‐Metal Compounds
by: Yubo Zhang, et al.
Published: (2025)

The Fe-N system: crystal structure prediction, phase stability, and mechanical properties
by: Bao, Ergen, et al.
Published: (2024)

Self-consistent dynamical Hubbard functional for correlated solids
by: Chiarotti, Tommaso, et al.
Published: (2025)

Lattice dynamics of the charge density wave compounds TaTe$_4$ and NbTe$_4$ and their evolution across solid solutions
by: Silvera-Vega, D., et al.
Published: (2026)

Lattice dynamics of LiNb$_{\text{1-x}}$Ta$_{\text{x}}$O$_{\text{3}}$ solid solutions: Theory and experiment
by: Bernhardt, Felix, et al.
Published: (2024)

Classification and enumeration of solid-solid phase transition mechanisms
by: Wang, Fang-Cheng, et al.
Published: (2025)

Generalizing the structural phase field crystal approach for modeling solid-liquid-vapor phase transformations in pure materials
by: Coelho, Daniel L., et al.
Published: (2024)

Lattice dynamics of altermagnetic ruthenium oxide RuO$_{2}$
by: Basak, Surajit, et al.
Published: (2024)

Improving XYG3-type Doubly Hybrid Approximation using Self-Interaction Corrected SCAN Density and Orbitals via the PZ-SIC Framework: the xDH@SCAN(SIC) Approach
by: Bi, Sheng, et al.
Published: (2024)

Lattice dynamics of quasi-2D perovskites from first-principles
by: Chen, Emily Y., et al.
Published: (2024)

Coupled phase transitions in crystalline solids with extreme chemical disorder
by: Dey, Subha, et al.
Published: (2026)

The structural stability of tungsten nanoparticles
by: Pizzagalli, Laurent, et al.
Published: (2024)

Multicolor groups for molecules and solids
by: Ma, Hai-Yang, et al.
Published: (2025)

Electronic structure and elasticity of the Ta-W solid solution
by: Abdelmaqsoud, Kareem, et al.
Published: (2026)

Effects of W alloying on the electronic structure, phase stability and thermoelectric power factor in epitaxial CrN thin films
by: Singh, Niraj Kumar, et al.
Published: (2023)

Interfacial breathing as a dynamic failure law in all-solid-state batteries: amplitude, phase lag and dual-timescale memory as design principles
by: Bae, Changdeuck
Published: (2026)

Microwave-driven synthesis and modification of nanocarbons and hybrids in liquid and solid phases
by: Nandihalli, Nagaraj
Published: (2025)

Electrochemical stability and lithium insertion at the Li|Li3OCl solid electrolyte interface
by: Singh, Deobrat, et al.
Published: (2026)

Femtosecond photo-induced displacive phase transition in Sb$_{2}$Te (group 2) phase-change material
by: Huang, Zhipeng, et al.
Published: (2025)

Uncertainty of DFT calculated mechanical and structural properties of solids due to incompatibility of pseudopotentials and exchange-correlation functionals
by: Maździarz, Marcin
Published: (2024)

Cluster expansion by transfer learning for phase stability predictions
by: Dana, A., et al.
Published: (2023)