https://github.com/jarvist/disordered-mapi-phonons
Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations
https://github.com/jarvist/disordered-mapi-phonons
disorder phonons vasp
Last synced: 12 months ago
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Disordered Methylammonium-Lead-Halide 1x1x1 Pseudocubic structures, codes and realisations
- Host: GitHub
- URL: https://github.com/jarvist/disordered-mapi-phonons
- Owner: jarvist
- Created: 2015-12-15T20:04:22.000Z (over 10 years ago)
- Default Branch: master
- Last Pushed: 2017-10-13T14:05:24.000Z (almost 9 years ago)
- Last Synced: 2025-04-14T10:52:29.321Z (over 1 year ago)
- Topics: disorder, phonons, vasp
- Language: Shell
- Size: 5.18 MB
- Stars: 1
- Watchers: 2
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
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README
# Disordered-MAPI-Phonons
Codes and realisations of disordered Methyl-ammonium within a 1x1x1 cubic
lead-halide perovskite structure.
These are to provide stochastic realisations of disorder, and the effect on
electronic structure, phonon broadening & etc.
A work / dataset in progress.
# Raman / disordered phonon study
As used in https://doi.org/10.1039%2Fc6cp03474h . (Figure 7, Figure S9, Figure S10, Figure S11, Note S2.)
The repeat of the Br data is due to using a non well-optimised input (taken
from another's project).
# Thermodynamically sampled athermal structures
As used in Scott's local-field breaking paper. (Not yet submitted.)