These data sets are directly related (linked) to each other

Atomic structure

See all entries for this property (2 total)

Origin: computational
Lattice parameters

Crystal system: tetragonal

a:54.67999429 Å
b:7.828447317 Å
c:8.067760363 Å
α:90.00171951°
β:90.06398398°
γ:90.00219039°
R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: PBE+TS

K-point grid: 2x5x5

Level of relativity: atomic ZORA

Basis set definition: intermediate

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:27 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:27 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 2199 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!

Band structure

See all entries for this property (2 total)

Origin: computational
Band structure

Crystal system: tetragonal

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.
System description
Dimensionality: D
Sample type: single crystal
Related data
This data set is directly linked to other data sets: See all related data

Code: FHI-aims

Level of theory: Density Functional Theory (DFT)

Exchange-correlation functional: HSE06 α = 0.25, ω = 0.11/bohr

K-point grid: 3x3x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: intermediate

Geometry used in the calculation

R. Song, C. Liu, D. Mitzi, Y. Kanai, and V. Blum, Structural and Electronic Tunability of Acene Alkylamines based Layered Hybrid Organic-Inorganic Perovskites from First Principles, PHYSICAL REVIEW MATERIALS 7, 084601-1‑084601-17 (2023). doi: 10.1103/PhysRevMaterials.7.084601.

Extraction method: From author
Entry added on: Jan. 17, 2023, 5:28 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 5:28 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 2200 Did you find any mistakes or inconsistencies about this data? Send us a note and we'll have a look at it and send you a reply. Thanks!


License

All data is available under the Creative Commons license with attribution clause, described here and, in its full text, here.