Bis(1-(2-naphthyl)methylammonium) lead chloride: band structure

Band structure
Origin: computational
Band structure

Crystal system:

C. Liu, unpublished, - -, -‑- (-).
System description
Dimensionality: 2D n: 1
Sample type: single crystal

Code: FHI-aims

Level of theory: density functional theory

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

K-point grid: 4x4x3

Level of relativity: atomic ZORA with spin-orbit coupling

Basis set definition: tight

Geometry used in the calculation

C. Liu, unpublished, - -, -‑- (-).

Extraction method: From author
Entry added on: May 8, 2019, 4:03 p.m.
Entry added by: Raul Laasner Duke University
Last updated on: Aug. 14, 2019, 9:52 p.m.
Last updated by: Xiaochen Du Duke University

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Data set ID: 339 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 Verified
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: 2D n: 1
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, 4:12 p.m.
Entry added by: Ruyi Song Chemistry department, Duke university
Last updated on: Jan. 17, 2023, 4:12 p.m.
Last updated by: Ruyi Song Chemistry department, Duke university
Data correctness verified by:
  • Rayan C Duke University

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Data set ID: 2185 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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