Simulation data from: Free carrier induced ferroelectricity in layered perovskites
2021-06-08
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2019-09-01
2021-05-01
2021-05-01
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2021-05-01
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Simulation data from: Free carrier induced ferroelectricity in layered perovskites
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2021-06-08
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Li, Shutong
li000269@umn.edu
li000269@umn.edu
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Programming Software Code
Simulation Data
Abstract
Doping ferroelectrics with carriers is often detrimental to polarization. This makes the design and discovery of metals that undergo a ferroelectric-like transition challenging. In this letter, we show from first principles that the oxygen octahedral rotations in perovskites are often enhanced by electron doping, and this can be used as a means to strengthen the structural polarization in certain hybrid-improper ferroelectrics -- compounds in which the polarization is not stabilized by the long range Coulomb interactions but is instead induced by a trilinear coupling to octahedral rotations. We use this design strategy to predict a cation ordered Ruddlesden-Popper compound that can be driven into a metallic ferroelectric-like phase via electrolyte gating.
Description
The first-principles simulation result of the paper "Free carrier induced ferroelectricity in layered perovskites", including:
1. Input and output for Vienna Ab initio Simulation Package.
2. Code for data analysis using Jupyter notebooks.
Referenced by
Shutong Li and Turan Birol (2021). Free-Carrier-Induced Ferroelectricity in Layered Perovskites. Phys. Rev. Lett. 127, 087601
https://doi.org/10.1103/PhysRevLett.127.087601
https://doi.org/10.1103/PhysRevLett.127.087601
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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 (DRUM), https://doi.org/10.13020/wxmc-x946.
View/Download file
File View/Open | Description | Size |
---|---|---|
README.txt | Readme file | 4.27 KB |
index.md | A description of file structure | 3.61 MB |
Phonon_SSO.tar.gz | Phonon calculations of SrSnO3 | 264.22 MB |
Smearing_SSO_327.tar.gz | Simulation of Sr3Sn2O7 with different smearing options | 17.17 MB |
Structure_ABO.tar.gz | Simulation result for multiple perovskites ABO3 | 47.69 MB |
Structure_BSSO_327.tar.gz | Simulation result for Ruddlesden-Popper phase perovskites Sr2BaSn2O7 | 59.28 MB |
Structure_SSO_327.tar.gz | Simulation result for Sr3Sn2O7 | 119.14 MB |
Thermo_BSSO_327.tar.gz | Thermodynamic simulation result of Sr2BaSn3O7 | 150.23 MB |
landau_SSO_327.tar.gz | Simulation results for landau analysis in Sr3Sn2O7 | 616.21 MB |
landau_SSO.tar.gz | Simulation results for landau analysis in SrSnO3 | 428.06 MB |
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