Datasets for DFT and HSE+SOC calculations on halide perovskite materials

Figshare 2026 Dataset Open access

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Authors: Xiuwen Zhang
DOI: 10.6084/m9.figshare.31032910
Cited by: 1

Abstract

Theoretical study of the upward band gap bowing effect in halide perovskite materials based on density functional theory (DFT) and hybrid functional (HSE+SOC).

Publication details

Journal / source
Figshare
Publication date
1 January 2026
Document type
Dataset