Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics

Simulation data for manuscript: "Dynamic Atomistic Polar Structure Underpins Ultrahigh Linear Electro-Optic Coefficient in Transparent Ferroelectric Ceramics" published in JACS, DOI:10.1021/jacs.5c15699 (2025)Authors: Qinghui Jiang, Weigang Zhao, Man Zhang, Jian-Ping Zhou, Mingqing Liao, Andriy Smolyanyuk, Zixuan Wu, Chenglong Jia, Xiaoyong Wei, Cedric Weber, Nadezda Tarakina, Isaac Abrahams, Jan Tomczak, Zi-Kui Liu, Vladimir Roddatis, Haixue Yan This archive contains the in- and output data of the simulations performed byAndriy Smolyanyuk^1 (structure generation and curation with Gamma sampling),Yi Wang^2 (structural relaxations), andJan M. Tomczak^3,1 (full-Brillouin zone total energies and Berry phases) 1 Institute of Solid State Physics, TU Wien, Austria2 Institute of Energy and the Environment, The Pennsylvania State University, USA3 Physics Department, King's College London, United Kingdom Following the experimental structures, we approximate the PMN-PT system as follows:- we use the approximate composition Pb(Ti_xNb_yMg_z)O_3 with x=3/9, y=4/9, z=2/9- chemical disorder is treated by enumerating the smallest unit-cells compatible with this chemical composition for - the single phase "s" structure *before* poling with space group Pm ("PM") - the structure *after* poling is a mixed "m" phase consisting of Pm ("Mix_PM") and P4mm ("Mix_P4MM") signatures, both of which we treat as separate structures. The directory 1-Gamma-samplingthen contains the files STRUCTURE_energies.dat where STRUCTURE = {PM, Mix_PM, Mix_P4MM}, in which all structures---10,036 (3,288) for Pm (P4mm)---are rankedaccording to their total energy using a Gamma-point sampling in VASP.The subdirectories STRUCTUREcontain the structures STRUCTURE_NUMBER.vasp, where NUMBER is one of the 10 structure with lowest total energy, respectively. The three structures with spacegroup PM that have the lowest total energy have then been relaxed (with VASP).The directories 2-relaxed-full-BZ/contain the relaxed structures in Wien2k format in the subdirectories STRUCTURE/XNUMBER where X = {s, m} and NUMBER is the structure index from above.There, computations of the (electronic) dielectric functions and also the output of BerryPI is included, see XNUMBER.outputberry. If you want to, e.g., restart Wien2k calculations from the data provided, beware that some filed might be zipped.