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


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.


Dataset abstract

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.

Title: Data for "Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theory"
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 > High Performance Computing
Tools, technologies and methods > Research approaches
Departments: Faculty of Science > Chemistry
DOI: https://doi.org/10.15125/BATH-00322
URI: https://researchdata.bath.ac.uk/id/eprint/322
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