Data repository for the publication Nature of Electron and Hole Charge Carriers in Metal Oxides - D. W. Davies et. al.
- Main_notebook_polarons_data_2019: Reproduce results from the publication using only processed data already available in this repository.
- Supplementary_notebook_1_raw_data_extraction: Produce the processed data in this repository from publicly available datasets.
- Supplementary_notebook_2_hybrid_DFT_data_processing: Produce the processed data in this repository from VASP output files.
- characteristic_phonon_freq.jl: Calculate characteristic phonon frequencies from VASP output files.
- mobility_calculation.jl: Calculate carrier mobilities.
- matplotlibrc: Used by matplotlib to make plots look the same (as close as possible) as they are in the publication.
- filter_functions.py: Contains additional function used in the main notebook.
The data records from the following publications must be downloaded and put into raw_data/ in this top folder in order to run the supplementary notebooks:
- Effective masses: The two files must be extracted into
raw_data/eff_mass_data_1/andraw_data/eff_mass_data_2/. - Dielectric constants: Must be extracted into
raw_data/dielectric_pettreto/. - Raw hybrid DFT data is available from Zenodo
and must be extracted into
raw_data/hybrid_calcs_raw/. - All data in
processed_data/can be regenerated using the jupyter notebooks. We include a version of it here in case there are future changes to external databases that are accessed as part of the analysis.
- Python3
- numpy
- scipy
- pandas
- smact
All of the above, plus:
- Julia
- pymatgen
- matminer
- PolaronMobility.jl and any dependencies.
- Phonopy-spectroscopy and any dependencies (for the vasp-ir script).
- BoltzTraP
Some of the packages can be installed with pip: pip install numpy scipy pandas pymatgen matminer.