Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators

Wooil Yang; Young-Woo Son

doi:10.1103/PhysRevB.110.155133

Paper details

Research paper

Computational DFTComputed Raman

Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators

Wooil Yang, Young-Woo Son

arXiv·2024·10.1103/PhysRevB.110.155133·arXiv:2406.12099

Samples

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

DFT-computed bulk semiconductor Si with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftSiStudied Material

DFT-computed bulk semiconductor Ge with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftGeStudied Material

DFT-computed bulk semiconductor GaAs with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftGaAsStudied Material

DFT-computed bulk semiconductor GaSb with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftGaSbStudied Material

DFT-computed bulk semiconductor CdSe with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftCdSeStudied Material

DFT-computed bulk semiconductor PdO with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftPdOStudied Material

DFT-computed topological-insulator candidate HgTe with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftHgTeStudied Material

DFT-computed topological-insulator candidate CuTlS₂ with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftCuTlS₂Studied Material

DFT-computed topological-insulator candidate CuTlSe₂ with self-consistent extended Hubbard interactions and SOC.

1 characterization1 property

Simulated Supercell DftCuTlSe₂Studied Material

DFT-computed Bi₂Se₃ slab/surface electronic structure with thickness up to eight quintuple layers.

1 characterization1 property

Simulated Supercell DftBi₂Se₃Studied Material

DFT-computed Bi₂Te₃ slab/surface electronic structure with thickness up to eight quintuple layers.

1 characterization1 property

Simulated Supercell DftBi₂Te₃Studied Material

Materials

Studied Material

studied material

Studied Material

studied material

GaAs

Why these are connected

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

Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Structure Agreement	bulk semiconductor band structures	agrees with fully relativistic GW approximation and experiment	Si Ge GaAs GaSb CdSe PdO	DFT-computed bulk semiconductor Si with self-consistent exte DFT-computed bulk semiconductor Ge with self-consistent exte DFT-computed bulk semiconductor GaAs with self-consistent ex DFT-computed bulk semiconductor GaSb with self-consistent ex DFT-computed bulk semiconductor CdSe with self-consistent ex DFT-computed bulk semiconductor PdO with self-consistent ext		—
Topological Classification	HgTe	topologically nontrivial	HgTe	DFT-computed topological-insulator candidate HgTe with self-		—
Topological Classification	CuTlS₂	topologically nontrivial	CuTlS₂	DFT-computed topological-insulator candidate CuTlS₂ with sel		—
Topological Classification	CuTlSe₂	topologically nontrivial	CuTlSe₂	DFT-computed topological-insulator candidate CuTlSe₂ with se		—
Surface State Thickness Dependence	Bi₂Se₃ and Bi₂Te₃ slab states	topological surface states evolve with thickness up to eight quintuple layers	Bi₂Se₃ Bi₂Te₃	DFT-computed Bi₂Se₃ slab/surface electronic structure with t DFT-computed Bi₂Te₃ slab/surface electronic structure with t		—
Xrd Lattice Constant A	lattice constant a	4.3Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	6.99Å	—	—	—	—
Optical Band Gap	band gap	0.25eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Structure Agreement	bulk semiconductor band structures	agrees with fully relativistic GW approximation and experiment	Si Ge GaAs GaSb CdSe PdO	DFT-computed bulk semiconductor Si with self-consistent exte DFT-computed bulk semiconductor Ge with self-consistent exte DFT-computed bulk semiconductor GaAs with self-consistent ex DFT-computed bulk semiconductor GaSb with self-consistent ex DFT-computed bulk semiconductor CdSe with self-consistent ex DFT-computed bulk semiconductor PdO with self-consistent ext		—
Topological Classification	HgTe	topologically nontrivial	HgTe	DFT-computed topological-insulator candidate HgTe with self-		—
Topological Classification	CuTlS₂	topologically nontrivial	CuTlS₂	DFT-computed topological-insulator candidate CuTlS₂ with sel		—
Topological Classification	CuTlSe₂	topologically nontrivial	CuTlSe₂	DFT-computed topological-insulator candidate CuTlSe₂ with se		—
Surface State Thickness Dependence	Bi₂Se₃ and Bi₂Te₃ slab states	topological surface states evolve with thickness up to eight quintuple layers	Bi₂Se₃ Bi₂Te₃	DFT-computed Bi₂Se₃ slab/surface electronic structure with t DFT-computed Bi₂Te₃ slab/surface electronic structure with t		—
Xrd Lattice Constant A	lattice constant a	4.3Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	6.99Å	—	—	—	—
Optical Band Gap	band gap	0.25eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Structure Agreement	bulk semiconductor band structures	agrees with fully relativistic GW approximation and experiment	Si Ge GaAs GaSb CdSe PdO	DFT-computed bulk semiconductor Si with self-consistent exte DFT-computed bulk semiconductor Ge with self-consistent exte DFT-computed bulk semiconductor GaAs with self-consistent ex DFT-computed bulk semiconductor GaSb with self-consistent ex DFT-computed bulk semiconductor CdSe with self-consistent ex DFT-computed bulk semiconductor PdO with self-consistent ext		—
Topological Classification	HgTe	topologically nontrivial	HgTe	DFT-computed topological-insulator candidate HgTe with self-		—
Topological Classification	CuTlS₂	topologically nontrivial	CuTlS₂	DFT-computed topological-insulator candidate CuTlS₂ with sel		—
Topological Classification	CuTlSe₂	topologically nontrivial	CuTlSe₂	DFT-computed topological-insulator candidate CuTlSe₂ with se		—
Surface State Thickness Dependence	Bi₂Se₃ and Bi₂Te₃ slab states	topological surface states evolve with thickness up to eight quintuple layers	Bi₂Se₃ Bi₂Te₃	DFT-computed Bi₂Se₃ slab/surface electronic structure with t DFT-computed Bi₂Te₃ slab/surface electronic structure with t		—
Xrd Lattice Constant A	lattice constant a	4.3Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	6.99Å	—	—	—	—
Optical Band Gap	band gap	0.25eV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Band Structure Agreement	bulk semiconductor band structures	agrees with fully relativistic GW approximation and experiment	Si Ge GaAs GaSb CdSe PdO	DFT-computed bulk semiconductor Si with self-consistent exte DFT-computed bulk semiconductor Ge with self-consistent exte DFT-computed bulk semiconductor GaAs with self-consistent ex DFT-computed bulk semiconductor GaSb with self-consistent ex DFT-computed bulk semiconductor CdSe with self-consistent ex DFT-computed bulk semiconductor PdO with self-consistent ext		—
Topological Classification	HgTe	topologically nontrivial	HgTe	DFT-computed topological-insulator candidate HgTe with self-		—
Topological Classification	CuTlS₂	topologically nontrivial	CuTlS₂	DFT-computed topological-insulator candidate CuTlS₂ with sel		—
Topological Classification	CuTlSe₂	topologically nontrivial	CuTlSe₂	DFT-computed topological-insulator candidate CuTlSe₂ with se		—
Surface State Thickness Dependence	Bi₂Se₃ and Bi₂Te₃ slab states	topological surface states evolve with thickness up to eight quintuple layers	Bi₂Se₃ Bi₂Te₃	DFT-computed Bi₂Se₃ slab/surface electronic structure with t DFT-computed Bi₂Te₃ slab/surface electronic structure with t		—
Xrd Lattice Constant A	lattice constant a	4.3Å	—	—	—	—
Xrd Lattice Constant C	lattice constant c	6.99Å	—	—	—	—
Optical Band Gap	band gap	0.25eV	—	—	—	—