Code: FHI-aims

Level of theory: DFT

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

K-point grid: 3x3x3

Level of relativity: 2nd variational non-self-consistent SOC

Basis set definition: NAO

Numerical accuracy: 0.05 eV

Geometry used in the calculation

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: April 30, 2019, 4:08 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: May 24, 2019, 1:54 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:

• Ruyi Song Chemistry department, Duke university

Code: FHI-aims

Level of theory: DFT

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

K-point grid: 3x3x3

Level of relativity: 2nd variational non-self-consistent SOC

Basis set definition: NAO

Numerical accuracy: 0.05

Geometry used in the calculation

M. K. Jana, S. M. Janke, D. J. Dirkes, S. Dovletgeldi, C. Liu, X. Qin, K. Gundogdu, W. You, V. Blum, and D. B. Mitzi, A Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation., Journal of the American Chemical Society 141, 7955‑7964 (2019). doi: 10.1021/jacs.9b02909.

Extraction method: from author
Entry added on: May 1, 2019, 1:46 p.m.
Entry added by: Svenja Janke University of Warwick
Last updated on: May 24, 2019, 1:54 p.m.
Last updated by: Raul Laasner Duke University
Data correctness verified by:

• Ruyi Song Chemistry department, Duke university