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Ferroelectricity promoted by cation/anion divacancies in SrMnO$_{3}$
C. Ricca and U. Aschauer
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The data in the paper can be reproduced executing (sequentially) the jupyter notebook available in this folder (paper_data.ipynb).
The jupyter notebook should explain the directory structure sufficiently and allow the reader to follow the post-processing.
The tables and pictures in jupyter notebook file, written in python 2, report the same numbering of the tables/figures one can find in the paper.
ABBREVIATIONS:
"SMO" refers to SrMnO3
"AFM" anti-ferromagnetic
"FM" ferromagnetic
"OP" stands for out-of-plane
"IP" stands for in-plane
"VSr" stands for Strontium vacancy
"VO" stands for oxygen vacancy
"cluster" indicates one of the 16 different defect pair configurations
"NEB" stands for nudget-elastic band
"paired" double defect pair with parallel defect dipoles
"unpaired" double defect pair with anti-parallel defect dipoles
FOLDERS CONTENT:
- ./Oxygen contains the data relative to the O2 molecule used to compute the defect formation energies
- ./Sr contains the data for the Sr metal calculation
- ./phase_diagram contains the calculations used to compute SrMnO3 phase diagram:
- ./cplap contains the results of the phase diagram determination
- ./AFM_SMO contains the caulcation for a 40-atom cell of AFM SMO
- ./MnO contains the data for the MnO calculation
- ./Mn2O3 contains the data for the Mn2O3 calculation
- ./Mn_metal contains the data for the Mn metal calculation
- ./MnO2 contains the data for the MnO2 calculation
- ./Mn3O4 contains the data for the Mn3O4 calculation
- ./SrO contains the data for the SrO calculation
- ./prepolarized_structure contains the data for the calculation of the 16 defect pair configurations (cluster_* folders) for the strain values (-6,%,-4%,-2%,0%,1%,2%,4%,6%)) taken into account (strain_* folders) and for both the AFM and FM phases
- ./prepolarized/320-atom/AFM/NEB contains the data for the NEB calculations performed to estimate the switching barrier
- ./prepolarized/320-atom/AFM/double_defectpair containes data for the calculations with two parallel or antiparallel defect pairs for comfigurations 3 and 7 and strain values 0% and 6% in the AFM order
- ./prepolarized/320-atom/FM/double_defectpair containes data for the calculations with two parallel or antiparallel defect pairs for comfigurations 3 and 7 and st
rain values 0% and 6% in the FM order
- ./scripts contains the Python scripts used for the data analysis
- ./phonons_SMO_norotations conatains the data of the ophonon calculations in the 40-atom cell of SMO for different strain values and for the AFM and FM orders
- ./poscar_files contains the POSCAR files with the optmized structures of the 16 VSr-VO configurations in SMO for different strain values and AFM/FM orders used to compute the polarization
- ./prepol_stoich_40atoms contains calculations for a prepolarizeed stoichiometric 40-atom SMO cell
SCRIPTS:
The ./scripts folder contains the Python scripts used for the data analysis.