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

Name: Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory"
Published: 2016

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

Materials Characterisation

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". Bath: University of Bath Research Data Archive. Available from: 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

0000-0002-0395-1202

Contributors

Lucy Whalley
Data Collector
Imperial College London

0000-0002-2992-9871

Jarvist Frost
Data Collector
University of Bath

Aron Walsh
Project Leader
University of Bath

0000-0001-5460-7033

University of Bath
Rights Holder

Documentation

Methodology link:

Whalley, L. D., Skelton, J. M., Frost, J. M., and Walsh, A., 2016. Phonon anharmonicity, lifetimes, and thermal transport in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>CH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>NH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mm. Physical Review B, 94(22). Available from: https://doi.org/10.1103/physrevb.94.220301.

Whalley, L. D., Skelton, J. M., Frost, J. M., and Walsh, A., 2016. Phonon anharmonicity, lifetimes and thermal transport in CH$_3$NH$_3$PbI$_3$ from many-body perturbation theory. arXiv. Available from: https://doi.org/10.48550/ARXIV.1609.00825.

Documentation Files

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

Funders

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

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

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

Energy Materials: Computational Solutions
EP/K016288/1

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

Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
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 papers and books

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.

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