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

Paper details

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

Materials

c-BN

BN

Studied Material

Also known as

cubic BNcubic boron nitride

Variables

bonding= sp3

polytype= cubic

studied material

Why these are connected

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

Paper details

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

Materials

c-BN

BN

Studied Material

Also known as

cubic BNcubic boron nitride

Variables

bonding= sp3

polytype= cubic

studied material

Why these are connected

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

Paper details

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

Materials

c-BN

BN

Studied Material

Also known as

cubic BNcubic boron nitride

Variables

bonding= sp3

polytype= cubic

studied material

Why these are connected

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

Properties

Type	Label	Value	Material	Sample	Condition	Source
Relative Stability Order	0 K stability order with EPI correction	c-BN > w-BN > h-BN > r-BN	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Difference	EPI-vs-vdW scale for layered BN polymorphs relative to c-BN	110-300meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	experimental c-BN to h-BN energy difference benchmark	greater than 150meV/f.u.	BN	DFT-computed cubic BN polymorph used for total-energy, latti		—
Energy Difference	h-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	r-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed rhombohedral BN polymorph BN-ABC used for total		—
Energy Ratio	EPI contribution relative to vdW contribution in layered BN polymorphs	~1.5-2	BN BN BN BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Ratio	EPI contribution higher in sp2-bonded than sp3-bonded polymorphs	approximately 2	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Zero Point Renormalization	VBM(Γ) ZPR difference	more than 100meV	BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Relative Stability Order	0 K stability order with EPI correction	c-BN > w-BN > h-BN > r-BN	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Difference	EPI-vs-vdW scale for layered BN polymorphs relative to c-BN	110-300meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	experimental c-BN to h-BN energy difference benchmark	greater than 150meV/f.u.	BN	DFT-computed cubic BN polymorph used for total-energy, latti		—
Energy Difference	h-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	r-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed rhombohedral BN polymorph BN-ABC used for total		—
Energy Ratio	EPI contribution relative to vdW contribution in layered BN polymorphs	~1.5-2	BN BN BN BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Ratio	EPI contribution higher in sp2-bonded than sp3-bonded polymorphs	approximately 2	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Zero Point Renormalization	VBM(Γ) ZPR difference	more than 100meV	BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Relative Stability Order	0 K stability order with EPI correction	c-BN > w-BN > h-BN > r-BN	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Difference	EPI-vs-vdW scale for layered BN polymorphs relative to c-BN	110-300meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	experimental c-BN to h-BN energy difference benchmark	greater than 150meV/f.u.	BN	DFT-computed cubic BN polymorph used for total-energy, latti		—
Energy Difference	h-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	r-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed rhombohedral BN polymorph BN-ABC used for total		—
Energy Ratio	EPI contribution relative to vdW contribution in layered BN polymorphs	~1.5-2	BN BN BN BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Ratio	EPI contribution higher in sp2-bonded than sp3-bonded polymorphs	approximately 2	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Zero Point Renormalization	VBM(Γ) ZPR difference	more than 100meV	BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Relative Stability Order	0 K stability order with EPI correction	c-BN > w-BN > h-BN > r-BN	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Difference	EPI-vs-vdW scale for layered BN polymorphs relative to c-BN	110-300meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	experimental c-BN to h-BN energy difference benchmark	greater than 150meV/f.u.	BN	DFT-computed cubic BN polymorph used for total-energy, latti		—
Energy Difference	h-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—
Energy Difference	r-BN energy above c-BN in prior ab initio studies	25meV/f.u.	BN	DFT-computed rhombohedral BN polymorph BN-ABC used for total		—
Energy Ratio	EPI contribution relative to vdW contribution in layered BN polymorphs	~1.5-2	BN BN BN BN	DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Energy Ratio	EPI contribution higher in sp2-bonded than sp3-bonded polymorphs	approximately 2	BN BN BN BN BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed wurtzite BN polymorph used for total-energy, la DFT-computed hexagonal BN polymorph BN-Aa used for total-ene DFT-computed BN-Ab polymorph used for total-energy, lattice-DFT-computed rhombohedral BN polymorph BN-ABC used for total DFT-computed BN-ABb polymorph used for total-energy, lattice		—
Zero Point Renormalization	VBM(Γ) ZPR difference	more than 100meV	BN BN	DFT-computed cubic BN polymorph used for total-energy, latti DFT-computed hexagonal BN polymorph BN-Aa used for total-ene		—