Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Sourav Mondal; Alessandro Lunghi

doi:10.5281/zenodo.7596042

Paper details

Research paper

Computational DFTComputational Kinetic ModelComputed Phonon

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Sourav Mondal, Alessandro Lunghi

arXiv·2023·10.5281/zenodo.7596042·arXiv:2212.11705

Samples

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

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

2 characterizations4 properties2 figures

Simulated Supercell DftCStudied MaterialNVStudied Material

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

2 characterizations5 properties2 figures

Simulated Supercell DftBNStudied MaterialVBStudied Material

Materials

diamond

Studied Material

Also known as

C diamond

studied material

hexagonal boron nitride

Studied Material

Also known as

Why these are connected

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

Spin-phonon decoherence in solid-state paramagnetic defects from first principles | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Raman Peak	strongly coupled phonon mode	350cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon mode	500cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon character	out-of-plane modes	BN VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	zero-field splitting D	0.092cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak	zero-field splitting D	0.118cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak Fwhm	NN prediction RMSE	0.00018cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak Fwhm	NN prediction RMSE	0.00026cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Ir Band Position	IR band	500cm⁻¹	—	—	—	—
Ir Band Position	IR band	576cm⁻¹	—	—	—	—
Ir Band Position	IR band	800cm⁻¹	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Raman Peak	strongly coupled phonon mode	350cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon mode	500cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon character	out-of-plane modes	BN VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	zero-field splitting D	0.092cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak	zero-field splitting D	0.118cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak Fwhm	NN prediction RMSE	0.00018cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak Fwhm	NN prediction RMSE	0.00026cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Ir Band Position	IR band	500cm⁻¹	—	—	—	—
Ir Band Position	IR band	576cm⁻¹	—	—	—	—
Ir Band Position	IR band	800cm⁻¹	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Raman Peak	strongly coupled phonon mode	350cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon mode	500cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon character	out-of-plane modes	BN VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	zero-field splitting D	0.092cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak	zero-field splitting D	0.118cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak Fwhm	NN prediction RMSE	0.00018cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak Fwhm	NN prediction RMSE	0.00026cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Ir Band Position	IR band	500cm⁻¹	—	—	—	—
Ir Band Position	IR band	576cm⁻¹	—	—	—	—
Ir Band Position	IR band	800cm⁻¹	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Raman Peak	strongly coupled phonon mode	350cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon mode	500cm⁻¹	C BN	Nitrogen-vacancy defect in diamond modeled in a defect-conta Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	strongly coupled phonon character	out-of-plane modes	BN VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak	zero-field splitting D	0.092cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak	zero-field splitting D	0.118cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Raman Peak Fwhm	NN prediction RMSE	0.00018cm⁻¹	NV	Nitrogen-vacancy defect in diamond modeled in a defect-conta		—
Raman Peak Fwhm	NN prediction RMSE	0.00026cm⁻¹	VB	Negative boron vacancy defect embedded in a 6x6 h-BN superce		—
Ir Band Position	IR band	500cm⁻¹	—	—	—	—
Ir Band Position	IR band	576cm⁻¹	—	—	—	—
Ir Band Position	IR band	800cm⁻¹	—	—	—	—

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Spin-phonon decoherence in solid-state paramagnetic defects from first principles

Samples

Nitrogen-vacancy defect in diamond modeled in a defect-containing unit cell.

Negative boron vacancy defect embedded in a 6x6 h-BN supercell.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations