Simulation data from: Free carrier induced ferroelectricity in layered perovskites

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.