SIESTA input and output files for 24-Na-based perovskite compositions

Zenodo (CERN European Organization for Nuclear Research) 2026 Dataset Open access

Read full text
Authors: Faezeh Pakravesh, Mohammad Izadyar, Ali Nakhaeipour
DOI: 10.5281/zenodo.18444849
Cited by: 0

Abstract

This dataset contains SIESTA input (.fdf) and output (.out) files used to compute the electronic band structures, density of states (DOS), projected density of states (PDOS), and optical properties of 24 sodium-based perovskite compositions in the solid state. All calculations were performed using identical computational parameters, enabling full reproducibility of the results.

Fields of Study & Subjects

Perovskite Materials and Applications Machine Learning in Materials Science Advanced Chemical Physics Studies

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
1 January 2026
Document type
Dataset