Cover Image

Imperfections are not 0 K: free energy of point defects in crystals

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Mosquera-Lois, Irea, Kavanagh, Seán R., Klarbring, Johan, Tolborg, Kasper, Walsh, Aron
Format:	Preprint
Published:	2023
Subjects:	Materials Science Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Point defect formation at finite temperatures with machine learning force fields
by: Mosquera-Lois, Irea, et al.
Published: (2024)

Machine-learning structural reconstructions for accelerated point defect calculations
by: Mosquera-Lois, Irea, et al.
Published: (2024)

doped: Python toolkit for robust and repeatable charged defect supercell calculations
by: Kavanagh, Seán R., et al.
Published: (2024)

Dynamic Vacancy Levels in CsPbCl3 Obey Equilibrium Defect Thermodynamics
by: Mosquera-Lois, Irea, et al.
Published: (2025)

Accelerating point defect simulations using data-driven and machine learning approaches
by: Mannodi-Kanakkithodi, Arun, et al.
Published: (2026)

Multi-fidelity Machine Learning Interatomic Potentials for Charged Point Defects
by: Wang, Xinwei, et al.
Published: (2026)

Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
by: Kavanagh, Seán R.
Published: (2024)

Na Vacancy Driven Phase Transformation and Fast Ion Conduction in W-doped Na$_3$SbS$_4$ from Machine Learning Force Fields
by: Klarbring, Johan, et al.
Published: (2024)

Multifaceted nature of defect tolerance in halide perovskites and emerging semiconductors
by: Mosquera-Lois, Irea, et al.
Published: (2024)

Phase Stability and Transformations in Lead Mixed Halide Perovskites from Machine Learning Force Fields
by: Liang, Xia, et al.
Published: (2025)

Unsupervised identification of crystal defects from atomistic potential descriptors
by: Kývala, Lukáš, et al.
Published: (2024)

Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
by: Bazantes, Jorge Vega, et al.
Published: (2026)

How accurate are simulations and experiments for the lattice energies of molecular crystals?
by: Della Pia, Flaviano, et al.
Published: (2024)

Picosecond lifetimes of hydrogen bonds in the halide perovskite CH$_3$NH$_3$PbBr$_3$
by: Garrote-Márquez, Alejandro, et al.
Published: (2024)

Deuteration removes quantum dipolar defects from KDP crystals
by: Yang, Bingjia, et al.
Published: (2024)

Insights into $CO_{2}$ activation on defective ZnS surfaces
by: de Oliveira, P. R. A, et al.
Published: (2026)

Mathematical crystal chemistry II: Random search for ionic crystals and analysis on oxide crystals registered in ICSD
by: Koshoji, Ryotaro
Published: (2025)

A combined criterion of surface free energy and roughness to predict the wettability of non-ideal low-energy surfaces
by: Shaker, Majid, et al.
Published: (2026)

Towards superior van der Waals density functionals for molecular crystals
by: Fedorov, Dmitry V., et al.
Published: (2025)

Machine learned potential for defected single layer hexagonal boron nitride
by: Janisch, John, et al.
Published: (2025)

Understanding halide segregation in metal halide perovskites through defect thermodynamics
by: Navid, Abrar Fahim, et al.
Published: (2026)

Surface doping of rubrene single crystals by molecular electron donors and acceptors
by: Gatsios, Christos, et al.
Published: (2024)

Four-electron Negative-U Vacancy Defects in Antimony Selenide
by: Wang, Xinwei, et al.
Published: (2023)

THz to far-infrared spectra of the known crystal polymorphs of Phenylalanine
by: Niehaus, Thomas A., et al.
Published: (2024)

Considerations in the use of ML interaction potentials for free energy calculations
by: Mendible, Orlando A., et al.
Published: (2024)

Magnetism based on nitrate-nitrate interactions: The cases of LiNO$_3$, K$_{0.5}$Rb$_{0.5}$NO$_3$, Ca(NO$_3$)$_2$ and C(NH$_2$)$_3$NO$_3$
by: Du, Na, et al.
Published: (2025)

Ultrahigh ion diffusion in oxide crystal by engineering the interfacial transporter channels
by: Li, Liang, et al.
Published: (2022)

Sulfur Vacancies Limit the Open-circuit Voltage of Sb2S3 Solar Cells
by: Wang, Xinwei, et al.
Published: (2024)

The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies
by: Rumson, Adrian F., et al.
Published: (2026)

Gibbs free energies of Fe clusters can be approximated by Tolman correction to accurately model cluster nucleation and growth
by: Khrabry, Alexander, et al.
Published: (2024)

Speed of sound in gaseous cis-1,3,3,3-tetrafluoropropene (R1234ze(Z)) between 307 K and 420 K
by: Lozano-Martín, D., et al.
Published: (2024)

Large area monocrystalline and surfactant-free copper microflake synthesis
by: Dayi, Elif Nur, et al.
Published: (2025)

On the electrochemical CO2 reduction by Bi-based catalysts: single crystals or mixture phases
by: Zhou, Mengting, et al.
Published: (2024)

Competing excitonic couplings as origin of mimicked phase transitions in zinc-phthalocyanine single crystals
by: Schraut-May, Lisa, et al.
Published: (2025)

A greener process for poly-L-lactic acid production and chemical upcycling under mild conditions using highly active alkali-metal based catalysts
by: Rentero, Christian, et al.
Published: (2025)

Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
by: Gargari, Sahar Andarzi, et al.
Published: (2025)

Efficient first-principles modeling of complex molecular crystals at sub-chemical accuracy
by: Shi, Benjamin X., et al.
Published: (2026)

Mode-selective Raman imaging of metal-organic frameworks reveals surface heterogeneities of single HKUST-1 crystals
by: Ferreira, Matheus Esteves, et al.
Published: (2024)

Electrically driven first-order phase transition of a 2D ionic crystal at the electrode/electrolyte interface
by: Angiolari, Federica, 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)