Li, ShutongBirol, Turan2021-06-082021-06-082021-06-08https://hdl.handle.net/11299/220312The 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.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.CC0 1.0 Universalhttp://creativecommons.org/publicdomain/zero/1.0/Datasethttps://doi.org/10.13020/wxmc-x946