smtg-ucl / cesium-bismuth-halides

VASP relaxed structures of Cs3Bi2X9 where X=Br, I

cesium-bismuth-halides

Repository for paper: Anionic Order and Band Gap Engineering in Vacancy Ordered Triple Perovskites

DOI: to be confirmed

Optimised crystal structures of Cs₃Bi₂X₉ (X = Br, I) from density functional theory, calculated using the Vienna Ab initio Package (VASP). Only the lowest energy configurations for each stoichiometry up to I=6 are given.

Computational Details

The crystal structure of Cs₃Bi₂Br₉ was used as the starting point for the calculation of all substituted phases.

The stuctures were optimised using the PBEsol functional. The final structures have been obtained following an iterative procedure where the ion positions, cell shape, and cell volume are allowed to change (ISIF = 3 in VASP) using a Quasi-Newton algorithm.

Requirements

A viewer such as [VESTA] (http://jp-minerals.org/vesta/en/) can be used to view the .vasp files, and they are in the POSCAR input file format useable by VASP.

Disclaimer

This file is not affiliated with VASP. Feel free to use and modify, but do so at your own risk.