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

Band structure
2D chiral perovskite
Origin: computational
Band structure

Crystal system: orthorhombic

M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.
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: DFT

Exchange-correlation functional: HSE06

K-point grid: 3×4×4

Level of relativity: atomic ZORA with SOC

Basis set definition: NAO

Geometry used in the calculation

External repositories:

M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.

Extraction method: from author
Entry added on: Aug. 12, 2020, 2:53 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Aug. 12, 2020, 2:53 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data

DOI for this data set: 10.6084/m9.figshare.12797519

Data set ID: 1636 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!

Atomic structure

See all entries for this property (4 total)

2D chiral perovskite
Origin: computational
Lattice parameters

Crystal system: orthorhombic

a:28.82929846 Å
b:8.808198306 Å
c:9.185525184 Å
α:89.99937054°
β:89.97066632°
γ:90.01580536°
M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.
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: DFT

Exchange-correlation functional: PBE

K-point grid: 2×4×4

Level of relativity: atomic ZORA

Basis set definition: NAO

External repositories:

M. K. Jana, R. Song, H. Liu, D. R. Khanal, S. M. Janke, R. Zhao, C. Liu, Z. V. Vardeny, V. Blum, and D. B. Mitzi, Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling., Nature Communications 11, 4699-1‑4699-10 (2020). doi: 10.1038/s41467-020-18485-7.

Extraction method: from author
Entry added on: Aug. 12, 2020, 2:52 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Aug. 12, 2020, 2:52 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

Download data
Data set ID: 1635 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.