This readme.txt file was generated on 20210613 by Shutong Li ------------------- GENERAL INFORMATION ------------------- 1. Title of Dataset Data for 'Free carrier induced ferroelectricity in layered perovskites' 2. Author Information Principal Investigator Contact Information Name: Turan Birol Institution: University of Minnesota Address: 421 Washington Ave SE, Minneapolis, MN, 55455 Email: tbirol@umn.edu ORCID: 0000-0001-5174-3320 Associate or Co-investigator Contact Information Name: Shutong Li Institution: University of Minnesota Address: 421 Washington Ave SE, Minneapolis, MN, 55455 Email: li000269@umn.edu ORCID: 0000-0003-4013-8357 3. Date of data collection (single date, range, approximate date) 20190901-20210501 4. Geographic location of data collection (where was data collected?): Minnesota 5. Information about funding sources that supported the collection of the data: This work was supported primarily by the National Science Foundation through the University of Minnesota MRSEC under Award Number DMR-2011401. -------------------------- SHARING/ACCESS INFORMATION -------------------------- 1. Licenses/restrictions placed on the data: CC0 1.0 Universal 2. Links to publications that cite or use the data: https://arxiv.org/abs/2105.08905 3. Links to other publicly accessible locations of the data: N/A 4. Links/relationships to ancillary data sets: N/A 5. Was data derived from another source? no 6. Recommended citation for the data: Li, Shutong; Birol, Turan. (2021). Simulation data from: Free carrier induced ferroelectricity in layered perovskites. Retrieved from the Data Repository for the University of Minnesota, https://doi.org/10.13020/wxmc-x946. --------------------- DATA & FILE OVERVIEW --------------------- 1. File List A. Filename: Phonon_SSO Short description: Phonon calculations of SrSnO3 B. Filename: Smearing_SSO_327 Short description: Simulation of Sr3Sn2O7 with different smearing options. C. Filename: Structure_ABO Short description: Simulation result for multiple perovskites ABO3 D. Filename: Structure_BSSO_327 Short description: Simulation result for Ruddlesden-Popper phase perovskites Sr2BaSn2O7 E. Filename: Structure_SSO_327 Short description: Simulation result for Sr3Sn2O7 F. Filename: Thermo_BSSO_327 Short description: Thermodynamic simulation result of Sr2BaSn3O7 G. Filename: landau_SSO_327 Short description: Simulation results for landau analysis in Sr3Sn2O7 H. Filename: landau_SSO Short description: Simulation results for landau analysis in SrSnO3 I. Filename: Index.md Short description: Documentation about file directory structure within each of the above folders 2. Relationship between files: These files are independent. 3. Additional related data collected that was not included in the current data package: None. 4. Are there multiple versions of the dataset? no If yes, list versions: Name of file that was updated: i. Why was the file updated? ii. When was the file updated? Name of file that was updated: i. Why was the file updated? ii. When was the file updated? -------------------------- METHODOLOGICAL INFORMATION -------------------------- 1. Description of methods used for collection/generation of data: Vienna ab initio Package (VASP) was used to simulate these material systems. Both their input and output are included in this dataset. 2. Methods for processing the data: Jupyter notebook was used to analyse the simulation results. A package Pymatgen is used to parse the output. 3. Instrument- or software-specific information needed to interpret the data: Vienna ab initio package (VASP) Pymatgen 4. Standards and calibration information, if appropriate: 5. Environmental/experimental conditions: 6. Describe any quality-assurance procedures performed on the data: 7. People involved with sample collection, processing, analysis and/or submission: