README

Data repository for the publication Nature of Electron and Hole Charge Carriers in Metal Oxides - D. W. Davies et. al.

Overview

Inventory

Notebooks

• 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.

Scripts

• characteristic_phonon_freq.jl: Calculate characteristic phonon frequencies from VASP output files.
• mobility_calculation.jl: Calculate carrier mobilities.

Misc

• 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.

Data

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/ and raw_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.

Requirements

To run just the main notebook:

• Python3
• numpy
• scipy
• pandas
• smact

To run the supplementary notebooks

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.