------------------------------------------------------------------------------------------------------------------- Ferroelectricity promoted by cation/anion divacancies in SrMnO$_{3}$ C. Ricca and U. Aschauer ------------------------------------------------------------------------------------------------------------------- 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.