The DFT band structure calculation and the nonparabolic dispersion in CsPbI3

Mendeley Data 2026 Dataset Open access

Read full text
Authors: Dmitrii Vasil'evich Pankin, O. S. Sultanov
DOI: 10.17632/rw77xsjkk4
Cited by: 0

Abstract

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.

Fields of Study & Subjects

Perovskite Materials and Applications Advanced Chemical Physics Studies 2D Materials and Applications

Publication details

Journal / source
Mendeley Data
Publication date
12 March 2026
Language
EN
Document type
Dataset