Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Angiolo Huamán; Luis Enrique Rosas-Hernandez; Salvador Barraza-Lopez

doi:10.1088/1361-648X/ae35fa

Paper details

Research paper

Computational DFTTheoretical

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Angiolo Huamán, Luis Enrique Rosas-Hernandez, Salvador Barraza-Lopez

arXiv·2025·10.1088/1361-648X/ae35fa·arXiv:2512.12079

Samples

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

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

2 properties

Simulated Supercell DftSiCStudied Material

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

3 properties

Simulated Supercell DftGaAsStudied Material

Materials

3C-SiC

SiC

Studied Material

Also known as

cubic silicon carbideSiC

Variables

polytype= 3C

studied material

Why these are connected

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

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	lattice constant a	4.3596angstrom	SiC	Bulk cubic silicon carbide used as the benchmark system for	—
Xrd Lattice Constant A	lattice constant a	5.62angstrom	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	DFT band gap	0.6eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	experimental band gap reference	1.52eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Shg Peak Energy	prominent χ(2) peak	3.5eV	SiC	Bulk cubic silicon carbide used as the benchmark system for	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	lattice constant a	4.3596angstrom	SiC	Bulk cubic silicon carbide used as the benchmark system for	—
Xrd Lattice Constant A	lattice constant a	5.62angstrom	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	DFT band gap	0.6eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	experimental band gap reference	1.52eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Shg Peak Energy	prominent χ(2) peak	3.5eV	SiC	Bulk cubic silicon carbide used as the benchmark system for	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	lattice constant a	4.3596angstrom	SiC	Bulk cubic silicon carbide used as the benchmark system for	—
Xrd Lattice Constant A	lattice constant a	5.62angstrom	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	DFT band gap	0.6eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	experimental band gap reference	1.52eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Shg Peak Energy	prominent χ(2) peak	3.5eV	SiC	Bulk cubic silicon carbide used as the benchmark system for	—

Properties

Type	Label	Value	Material	Sample	Source
Xrd Lattice Constant A	lattice constant a	4.3596angstrom	SiC	Bulk cubic silicon carbide used as the benchmark system for	—
Xrd Lattice Constant A	lattice constant a	5.62angstrom	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	DFT band gap	0.6eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Band Gap	experimental band gap reference	1.52eV	GaAs	Bulk gallium arsenide used as the validation system for χ(2)	—
Shg Peak Energy	prominent χ(2) peak	3.5eV	SiC	Bulk cubic silicon carbide used as the benchmark system for	—

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Perturbative second-order optical susceptibility of bulk materials: a symmetry-enforced return to non-orthogonal localized basis sets

Samples

Bulk cubic silicon carbide used as the benchmark system for χ(2) calculations and linear response convergence tests.

Bulk gallium arsenide used as the validation system for χ(2) calculations and scissor-corrected band-gap comparison.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations