Code: VASP

Level of theory: DFT

Exchange-correlation functional: PBE+SOC

K-point grid: 4x2x2 k-grid (primitive cells) and 4x1x1 for inorganic 2D model compounds

Basis set definition: PAW

Comment: Plane-wave basis set with energy cut-off of 500 eV

X. Li, Y. Fu, L. Pedesseau, P. Guo, S. Cuthriell, I. Hadar, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, E. Harel, and M. G. Kanatzidis, Negative Pressure Engineering with Large Cage Cations in 2D Halide Perovskites Causes Lattice Softening, Journal of the American Chemical Society 142, 11486‑11496 (2020). doi: 10.1021/jacs.0c03860.

Extraction method: Manual entry
Entry added on: Dec. 15, 2020, 9:50 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Dec. 15, 2020, 9:50 p.m.
Last updated by: Rebecca Lau Duke University

Code: VASP

Level of theory: DFT

Exchange-correlation functional: HSE+SOC

K-point grid: 4x2x2 k-grid (primitive cells) and 4x1x1 for inorganic 2D model compounds

Basis set definition: PAW

Comment: Plane-wave basis set with energy cut-off of 500 eV; non-local Fock exchange correlation contribution was increased to 73%

X. Li, Y. Fu, L. Pedesseau, P. Guo, S. Cuthriell, I. Hadar, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, E. Harel, and M. G. Kanatzidis, Negative Pressure Engineering with Large Cage Cations in 2D Halide Perovskites Causes Lattice Softening, Journal of the American Chemical Society 142, 11486‑11496 (2020). doi: 10.1021/jacs.0c03860.

Extraction method: Manual entry
Entry added on: Dec. 15, 2020, 9:51 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Dec. 15, 2020, 9:51 p.m.
Last updated by: Rebecca Lau Duke University

Code: VASP

Level of theory: DFT

Exchange-correlation functional: PBE+SOC

K-point grid: 4x2x2 k-grid (primitive cells) and 4x1x1 for inorganic 2D model compounds

Basis set definition: PAW

Comment: Plane-wave basis set with energy cut-off of 500 eV

X. Li, Y. Fu, L. Pedesseau, P. Guo, S. Cuthriell, I. Hadar, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, E. Harel, and M. G. Kanatzidis, Negative Pressure Engineering with Large Cage Cations in 2D Halide Perovskites Causes Lattice Softening, Journal of the American Chemical Society 142, 11486‑11496 (2020). doi: 10.1021/jacs.0c03860.

Extraction method: Manual entry
Entry added on: Dec. 15, 2020, 9:52 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Dec. 15, 2020, 9:52 p.m.
Last updated by: Rebecca Lau Duke University

Code: VASP

Level of theory: DFT

Exchange-correlation functional: HSE+SOC

K-point grid: 4x2x2 k-grid (primitive cells) and 4x1x1 for inorganic 2D model compounds

Basis set definition: PAW

Comment: Plane-wave basis set with energy cut-off of 500 eV; non-local Fock exchange correlation contribution was increased to 73%

X. Li, Y. Fu, L. Pedesseau, P. Guo, S. Cuthriell, I. Hadar, J. Even, C. Katan, C. C. Stoumpos, R. D. Schaller, E. Harel, and M. G. Kanatzidis, Negative Pressure Engineering with Large Cage Cations in 2D Halide Perovskites Causes Lattice Softening, Journal of the American Chemical Society 142, 11486‑11496 (2020). doi: 10.1021/jacs.0c03860.

Extraction method: Manual entry
Entry added on: Dec. 15, 2020, 9:54 p.m.
Entry added by: Rebecca Lau Duke University
Last updated on: Dec. 15, 2020, 9:54 p.m.
Last updated by: Rebecca Lau Duke University