The DFT band structure calculation and the nonparabolic dispersion in CsPbI3
Description
The dataset for the DFT calculation of the band structure of the (orthorhombic) $\gamma$-CsPbI$_3$ perovskite. The generalized gradient approximation (GGA) of density functional theory (DFT) with the Perdew-Burke-Ernzerhoff (PBE) functional is chosen. The Tkatchenko-Scheffler (TS) approach is used to take the dispersion corrections into account. The calculations are performed in the CASTEP software.
Files
Steps to reproduce
-Software: CASTEP -Method: TS-GGA-PBE with spin-orbital coupling -Scissor operator: 0.96 eV Separation: 0.006 1/Å. The band structure calculations were performed within 10 eV Smearing: 0,2 eV Pseudopotentials: Norm-conserving Cutoff energy: 1200 eV Self-consistent field convergence criterion: 10^−7 eV/atom. -The crystal geometry optimization was performed using the modified Broyden-FletcherGoldfarb-Schanno (LBFGS) approachuntil the residual forces, residual stresses, and maximum displacements were smaller than 0.01 eV/Å, 0.02 GPa, and 5 × 10^−4 Å, respectively. In the reciprocal space, the Monkhorst-Pack grid of points was used with the k-vector step equal to 0.04 1/Å.