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

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GaAs.tar.gz

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CdTe.tar.gz

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o-MAPbI3.tar.gz

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c-MAPbI3.tar.gz

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InputFiles.tar.gz

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README.rtf

documentation archive 4450 disk0/00/00/03/22 2017-02-20 11:14:47 2024-07-22 08:51:19 2017-02-20 11:14:47 data_collection show Skelton Jonathan J.M.Skelton@bath.ac.uk 0000-0002-0395-1202 University of Bath TRUE DataCollector Whalley Lucy 0000-0002-2992-9871 Imperial College London DataCollector Frost Jarvist J.M.Frost@bath.ac.uk University of Bath ProjectLeader Walsh Aron a.walsh@bath.ac.uk 0000-0001-5460-7033 University of Bath Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory" GE0030 KS0080 KS0140 dept_chem hybrid perovskites, methylammonium lead iodide, first-principles calculations, computational modelling, density-functional theory, lattice dynamics, thermal conductivity, anharmonicity, phonons 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. 2016 University of Bath public RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/M009580/1 Multi-Scale Modelling of Hybrid Perovskites for Solar Cells Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K016288/1 Energy Materials: Computational Solutions Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/K004956/1 Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials https://doi.org/10.1103/PhysRevB.94.220301 https://arxiv.org/abs/1609.00825 en 1 10.15125/BATH-00322 https://doi.org/10.1103/PhysRevB.92.144308 pub https://doi.org/10.1103/PhysRevB.94.220301 pub open