Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Thomas Galvani; Ali K. Hamze; Laura Caputo; Onurcan Kaya; Simon Dubois; Luigi Colombo; Viet-Hung Nguyen; Yongwoo Shin; Hyeon-Jin Shin; Jean-Christophe Charlier; Stephan Roche

doi:10.13039/501100011033

Paper details

Research paper

Computational DFTComputational MLIPComputational MDTheoretical

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Thomas Galvani, Ali K. Hamze, Laura Caputo, Onurcan Kaya et al.

arXiv preprint·2024·10.13039/501100011033·arXiv:2403.11924

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

3 properties

Simulated Supercell DftBNStudied Material

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

No measurements recorded

SimulatedBNStudied Material

Materials

amorphous boron nitride

Studied Material

Also known as

aBNamorphous BN

studied material

hexagonal boron nitride

Reference Material

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Related documents with shared materials, methods, properties, or citations.

Exploring Dielectric Properties in Models of Amorphous Boron Nitride | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	band gap	4.48eV	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_xx / epsilon_yy	4.58	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_zz	2.15	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Energy Mae	validation energy MAE	27.3meV/atom	BN	—	—
Force Mae	validation force-component MAE	0.355eV/angstrom	BN	—	—

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	band gap	4.48eV	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_xx / epsilon_yy	4.58	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_zz	2.15	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Energy Mae	validation energy MAE	27.3meV/atom	BN	—	—
Force Mae	validation force-component MAE	0.355eV/angstrom	BN	—	—

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	band gap	4.48eV	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_xx / epsilon_yy	4.58	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_zz	2.15	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Energy Mae	validation energy MAE	27.3meV/atom	BN	—	—
Force Mae	validation force-component MAE	0.355eV/angstrom	BN	—	—

Properties

Type	Label	Value	Material	Sample	Source
Band Gap	band gap	4.48eV	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_xx / epsilon_yy	4.58	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Dielectric Constant	epsilon_zz	2.15	BN	Small amorphous BN periodic-cell models of about 100 atoms u	—
Energy Mae	validation energy MAE	27.3meV/atom	BN	—	—
Force Mae	validation force-component MAE	0.355eV/angstrom	BN	—	—

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Exploring Dielectric Properties in Models of Amorphous Boron Nitride

Samples

Small amorphous BN periodic-cell models of about 100 atoms used for DFT/DFPT dielectric calculations after simulated annealing and relaxation.

Large-scale amorphous BN atomic models of about 10,000 atoms generated with machine-learning potentials and analyzed with tight-binding electronic/dielectric calculations.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations