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DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471

AgBi Double Perovskite

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DOI: 10.1021/acsenergylett.6b00471

Optimised crystal structures of Cs₂AgBiX₆ (X = Cl, Br, I) from density functional theory, calculated using the Vienna Ab initio Package (VASP).

Computational Details

The crystal structures of Cs₂AgBiCl₆ and Cs₂AgBiBr₆ obtained by McClure et al.¹ were used as the starting point for the calculations.

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

To open the .cif file, a viewer such as VESTA. To run the POSCAR file: a VASP license, and suitable input INCAR, KPOINTS, and POTCAR files.

Disclaimer

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

References

1. E. T. McClure, M. R. Ball, W. Windl‡, and P. M. Woodward, Cs₂AgBiX₆ (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors, Chem. Mater., 28, 1348–1354 (2016) doi: 10.1021/acs.chemmater.5b04231