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Self-consistent site-dependent DFT+U study of stoichiometric and defective SrMnO3
C. Ricca, I. Timrov, M. Cococcioni, N. Marzari, U. Aschauer
DOI:https://doi.org/10.1103/PhysRevB.99.094102
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The data in the paper (DOI:https://doi.org/10.1103/PhysRevB.99.094102) can be reproduced executing (sequentially) the jupyter notebook available in this folder (SMO_results.ipynb)
or the python script (SMO_results.py)


The jupyter notebooks should explain the directory structure sufficiently and allow the reader to follow the post-processing.
The jupyter notebook/python file, written in python 2, reports in the title of the printed table or figure the same numbering of the tables/figures one can find in the paper.
 

ABBREVIATIONS:
"UE" or "eu" or "emp" is used to indicate results of the GGA+U with the empirical U value of 3.0 eV
"USC" or "uscf" or "uscb" are used to indicate results obtained with GGA+U with the self-consistent stoichiometric value
"USC-SD" is used for data obtained for the defective systems using the self-consistent site-dependent GGA+U approach.

FOLDERS CONTENT:
./stoichiometric contains the data for the AFM and FM stoichiometric SrMnO3 (SMO) phases computed with GGA, GGA+UE (GGA+eU), and GGA+USC (Uscf)
./neutral_VO contains results for the neutral oxygen vacancy for the AFM and FM SrMnO3 (SMO) phases computed with GGA, GGA+UE (GGA+eU), and GGA+USC (Uscf)
./singly_charged_VO contains results for the singly charged oxygen vacancy for the AFM and FM SrMnO3 (SMO) phases computed with GGA, GGA+UE (GGA+eU), and GGA+USC (Uscf)
./doubly_charged_VO contains results for the doubly charged oxygen vacancy for the AFM and FM SrMnO3 (SMO) phases computed with GGA, GGA+UE (GGA+eU), and GGA+USC (Uscf)
./pot_alignment contains the data used for the calculations of the potential alignment for the charged defects
./O2 contains the data relative to the O2 molecule used to compute the defect formation energies
./thermal_expansion_AFM contains the phonon calculations performed with Quantum ESPRESSO and PHONOPY to compute the thermal expansion of the AFM phase at the GGA, GGA+UE and GGA+USC level of theory
../aiida_nodes exported AiiDA nodes

SCRIPTS:
BandGap-v0.1.py: python script used to compute bandgaps
site_pot.sh: bash script used to compute the spherically averaged electrostatic potentials necessary for the potential alignment