Simulation data from: Free carrier induced ferroelectricity in layered perovskites

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Simulation data from: Free carrier induced ferroelectricity in layered perovskites

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Li, Shutong


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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.


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.

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Shutong Li and Turan Birol (2021). Free-Carrier-Induced Ferroelectricity in Layered Perovskites. Phys. Rev. Lett. 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),
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File View/OpenDescriptionSize
README.txtReadme file4.27 KB
index.mdA description of file structure3.61 MB
Phonon_SSO.tar.gzPhonon calculations of SrSnO3264.22 MB
Smearing_SSO_327.tar.gzSimulation of Sr3Sn2O7 with different smearing options17.17 MB
Structure_ABO.tar.gzSimulation result for multiple perovskites ABO347.69 MB
Structure_BSSO_327.tar.gzSimulation result for Ruddlesden-Popper phase perovskites Sr2BaSn2O759.28 MB
Structure_SSO_327.tar.gzSimulation result for Sr3Sn2O7119.14 MB
Thermo_BSSO_327.tar.gzThermodynamic simulation result of Sr2BaSn3O7150.23 MB
landau_SSO_327.tar.gzSimulation results for landau analysis in Sr3Sn2O7616.21 MB
landau_SSO.tar.gzSimulation results for landau analysis in SrSnO3428.06 MB

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