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Importance of surface oxygen vacancies for ultrafast hot carrier relaxation and transport in Cu2O
C. Ricca, L. Grad, M. Hengsberger, J. Osterwalder,  and   U. Aschauer
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The data in the paper can be reproduced executing (sequentially) the jupyter notebooks (paper_Cu2O.ipynb, CCS_julia_bulk.ipynb, and CCS_julia_reconstructedsurface_dcVO-scVO.ipynb).

The jupyter notebooks should explain the directory structure sufficiently and allow the reader to follow the post-processing.
The tables and pictures in the jupyter notebook files report the same numbering of the tables/figures one can find in the paper. 
1) paper_Cu2O.ipynb is written in python 3 and shows how results about the structure, stability, and electronic properties of bulk Cu2O and of the reconstructed 111 surface were obtained.
2) CCS_julia_bulk.ipynb, and CCS_julia_reconstructedsurface_dcVO-scVO.ipynb are written in Julia, require the CarrierCapture package ("https://github.com/WMD-group/CarrierCapture.jl") and  show how the carrier capture coeffients were derived for bulk Cu2O and at the reconstructed 111 surface, respectively.


ABBREVIATIONS:
"neutral_VO" or "nVO" stand for neutral oxygen vacancy
"sc_VO" stands for singly charge oxygen vacancy
"dc_VO" stands for doubly charged oxygen vacancy
"CCS" stands for carrier capture

FOLDERS CONTENT:
./scripts contains all the python scripts used to process the data
./Cu contains the data for Cu metal
./O2 contains the data for the O2 molecule
./CuO contains the data for CuO
./stoichiometric contains the data for the bulk structure (unitcell and 2x2x2 supercell) of Cu2O
./neutral_VO contains the data for a neutral oxygen vacancy in bulk Cu2O
./sc_VO contains the data for a singly charged oxygen vacancy in bulk Cu2O
./dc_VO contains the data for a doubly charged oxygen vacancy in bulk Cu2O
./MP contains the calculations necessary to derive the Makov-Payne correction for charged defects in bulk Cu2O
./CPLAP contains the input and output of the  CPLAP program used to derive the phase diagram
./surface_111 contains the calculation for the stoichiometric ideal, and reconstructed (with a neutral (neutral_VO), singly (sc_VO), and doubly (dc_VO) charged oxygen vacancy) 111 surface
./CCS contains the data necessary to compute the carrier capture in bulk Cu2O
./CCS_dcVO_scVO contains the data necessary to compute the carrier capture at the reconstructed 111 surface.
./emc data for the hole/electron effective mass calculation


NOTES:
1) Overlap intergrals are computed (not shown because they woud require storing the wavefunctions) using the script get_wf.py provided by the CarrierCapture package which requires the pawpyseed package ("https://github.com/kylebystrom/pawpyseed")
2) The bandstructure plot of Fig. S3 can be obtained plotting the data in folders ./stoichiometric/unitcell/vcrelax/bandstructure_*
3) files emc*_hole25, emc*hole27,emc*hole28, and emc*elect29 in ./emc contains the effective masses computed for the three holes at the top of the valence band  and the electron at the bottom of the CB (see Table S2), respectively.
4) VASP POTCAR files: PAW_PBE Cu and PAW_PBE O