Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Yubo Zhang; Da Ke; Rohan Maniar; Timo Lebeda; Peihong Zhang; Jianwei Sun; John P. Perdew

doi:10.48550/arxiv.2510.16348

Paper details

Research paper

Computational DFTTheoretical

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Yubo Zhang, Da Ke, Rohan Maniar, Timo Lebeda et al.

2025·10.48550/arxiv.2510.16348·arXiv:2510.16348

Samples

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

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

1 characterization1 property1 figure

Simulated Supercell DftCStudied Material

DFT model of elemental Fe used to evaluate magnetic moment predictions.

2 properties

Simulated Supercell DftFeStudied Material

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

No measurements recorded

SimulatedCr₂Studied Material

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

1 property

Simulated Supercell DftVO₂Studied Material

Materials

graphene

Studied Material

Also known as

two-dimensional carbon

studied material

elemental iron

Studied Material

Also known as

Why these are connected

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

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Fet On Off Ratio	graphene band gap opening	0	C	DFT model of graphene used to assess r2SCAN and r2SCAN+V ele		—
Magnetic Moment	Fe magnetic moment (SCAN)	2.75μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Magnetic Moment	Fe magnetic moment (PBE)	2.2μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Bond Length	VO₂ bond length	incorrectly predicted by SCAN/r2SCAN	VO₂	DFT model of VO₂ used to study bond-length and electronic-st		—
Optical Band Gap	band gap	0.62eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Fet On Off Ratio	graphene band gap opening	0	C	DFT model of graphene used to assess r2SCAN and r2SCAN+V ele		—
Magnetic Moment	Fe magnetic moment (SCAN)	2.75μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Magnetic Moment	Fe magnetic moment (PBE)	2.2μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Bond Length	VO₂ bond length	incorrectly predicted by SCAN/r2SCAN	VO₂	DFT model of VO₂ used to study bond-length and electronic-st		—
Optical Band Gap	band gap	0.62eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Fet On Off Ratio	graphene band gap opening	0	C	DFT model of graphene used to assess r2SCAN and r2SCAN+V ele		—
Magnetic Moment	Fe magnetic moment (SCAN)	2.75μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Magnetic Moment	Fe magnetic moment (PBE)	2.2μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Bond Length	VO₂ bond length	incorrectly predicted by SCAN/r2SCAN	VO₂	DFT model of VO₂ used to study bond-length and electronic-st		—
Optical Band Gap	band gap	0.62eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Fet On Off Ratio	graphene band gap opening	0	C	DFT model of graphene used to assess r2SCAN and r2SCAN+V ele		—
Magnetic Moment	Fe magnetic moment (SCAN)	2.75μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Magnetic Moment	Fe magnetic moment (PBE)	2.2μB	Fe	DFT model of elemental Fe used to evaluate magnetic moment p		—
Bond Length	VO₂ bond length	incorrectly predicted by SCAN/r2SCAN	VO₂	DFT model of VO₂ used to study bond-length and electronic-st		—
Optical Band Gap	band gap	0.62eV	—	—	—	—

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Electron Localization in Non-Compact Covalent Bonds Captured by the r2SCAN+V Approach

Samples

DFT model of graphene used to assess r2SCAN and r2SCAN+V electronic structure and band opening.

DFT model of elemental Fe used to evaluate magnetic moment predictions.

DFT model of the Cr₂ molecule potential energy curve with r2SCAN, PBE, +Ud, +Vdd, and combined corrections.

DFT model of VO₂ used to study bond-length and electronic-structure behavior under r2SCAN-based corrections.

Materials

Why these are connected

Characterization

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