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Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs | Matter42 Literature

Paper

Atlas literature

Research paper

Computational DFTTheoretical

Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs

Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya, T. R. S. Prasanna

arXiv preprint·2022·10.1142/S0217984922920026·arXiv:2212.13877

Samples

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

DFT-computed cubic BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed wurtzite BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

2 properties

Simulated Supercell DftBNStudied Material

DFT-computed hexagonal BN polymorph BN-Aa used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

6 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-Ab polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

DFT-computed rhombohedral BN polymorph BN-ABC used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-ABb polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

Why these are connected

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

Paper

Atlas literature

Research paper

Computational DFTTheoretical

Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs

Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya, T. R. S. Prasanna

arXiv preprint·2022·10.1142/S0217984922920026·arXiv:2212.13877

Samples

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

DFT-computed cubic BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed wurtzite BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

2 properties

Simulated Supercell DftBNStudied Material

DFT-computed hexagonal BN polymorph BN-Aa used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

6 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-Ab polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

DFT-computed rhombohedral BN polymorph BN-ABC used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-ABb polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

Why these are connected

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

Paper

Atlas literature

Research paper

Computational DFTTheoretical

Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs

Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya, T. R. S. Prasanna

arXiv preprint·2022·10.1142/S0217984922920026·arXiv:2212.13877

Samples

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

DFT-computed cubic BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed wurtzite BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

2 properties

Simulated Supercell DftBNStudied Material

DFT-computed hexagonal BN polymorph BN-Aa used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

6 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-Ab polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

DFT-computed rhombohedral BN polymorph BN-ABC used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-ABb polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

Why these are connected

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

Paper

Atlas literature

Research paper

Computational DFTTheoretical

Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs

Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya, T. R. S. Prasanna

arXiv preprint·2022·10.1142/S0217984922920026·arXiv:2212.13877

Samples

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

DFT-computed cubic BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed wurtzite BN polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

2 properties

Simulated Supercell DftBNStudied Material

DFT-computed hexagonal BN polymorph BN-Aa used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

6 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-Ab polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

DFT-computed rhombohedral BN polymorph BN-ABC used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

4 properties

Simulated Supercell DftBNStudied Material

DFT-computed BN-ABb polymorph used for total-energy, lattice-parameter, zero-point renormalization, and electron-phonon interaction analysis.

3 properties

Simulated Supercell DftBNStudied Material

Why these are connected

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