S-1-(1-naphthyl)ethylammonium lead bromide: band structure

Band structure Verified
2D chiral perovksite
Origin: computational
Band structure

Crystal system: monoclinic

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: 2D
Sample type: single crystal

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

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, 2:29 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Aug. 12, 2020, 2:29 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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DOI for this data set: 10.6084/m9.figshare.12797465

Data set ID: 1630 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!


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