Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory"

Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory"

Data to accompany the article "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory". The data includes a set of input files for the Vienna Ab initio Simulation Package (VASP) electronic-structure code, together with input and output files for the Phonopy and Phono3py packages used to set up and post-process the lattice-dynamics calculations.

Keywords:
hybrid perovskites, methylammonium lead iodide, first-principles calculations, computational modelling, density-functional theory, lattice dynamics, thermal conductivity, anharmonicity, phonons
Subjects:
Materials sciences
Tools, technologies and methods

Cite this dataset as:
Skelton, J., 2016. Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory". University of Bath. https://doi.org/10.15125/BATH-00322.

Export

Data

GaAs.tar.gz
application/x-gzip (226MB)
Creative Commons: Attribution 4.0

CdTe.tar.gz
application/x-gzip (214MB)
Creative Commons: Attribution 4.0

o-MAPbI3.tar.gz
application/x-gzip (2MB)
Creative Commons: Attribution 4.0

c-MAPbI3.tar.gz
application/x-gzip (9GB)
Creative Commons: Attribution 4.0

InputFiles.tar.gz
application/x-gzip (5kB)
Creative Commons: Attribution 4.0

Creators

Jonathan Skelton
University of Bath

Contributors

Lucy Whalley
Data Collector
Imperial College

Jarvist Frost
Data Collector
University of Bath

Aron Walsh
Project Leader
University of Bath

University of Bath
Rights Holder

Documentation Files

README.rtf
text/rtf (169kB)
Creative Commons: Attribution 4.0

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Multi-Scale Modelling of Hybrid Perovskites for Solar Cells
EP/M009580/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Energy Materials: Computational Solutions
EP/K016288/1

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly
EP/K004956/1

Publication details

Publication date: 2016
by: University of Bath

Version: 1

DOI: https://doi.org/10.15125/BATH-00322

URL for this record: https://researchdata.bath.ac.uk/id/eprint/322

Related articles

Brivio, F., Frost, J. M., Skelton, J. M., Jackson, A. J., Weber, O. J., Weller, M. T., Goñi, A. R., Leguy, A. M. A., Barnes, P. R. F. and Walsh, A., 2015. Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide. Physical Review B, 92(14). Available from: https://doi.org/10.1103/PhysRevB.92.144308.

https://arxiv.org/abs/1609.00825

Contact information

Please contact the Research Data Service in the first instance for all matters concerning this item.

Contact person: Jonathan Skelton

Departments:

Faculty of Science
Chemistry