A First-Principles Analysis of Metal Fluorides with Polar Crystal Structures as Candidates for New Ferroelectric Materials

A First-Principles Analysis of Metal Fluorides with Polar Crystal Structures as Candidates for New Ferroelectric Materials

This data set contains the input and output files, as well as formatted result files of the DFT calculations with Crystal.

The data is organized similar to the result tables in the publication:- FE contains the 20 ferroelectric candidates (Table 1, Table 2)- PE contains the 14 pyroelectric candidates (Table 4) - WM containts the 23 compounds with wrong structure models (Table 5)

The directories of the structures are labeled as : pointgroup_formula_pearson-symbol_spacegroup-number.

Each compound directory contains subdirectories for the polar (polar) and the centrosymmetric (centro) structure models.

For each model structural optimization results (*opt.out, opt.cif) are given in the subdirectory opt. Input files are included in *.out.

The data set further contains frequency calculations at the Gamma point (*freq.out) in the subdirectory freq.It contains calculated IR (*.irspec) and Raman (*.ramspec) spectra and formatted csv-files for the Born charges, the dielectric tensor and the IR and Raman mode details.   

For ferroelectric compounds calculated polarization paths are in the centro/pol directory. It contains cif and output files of single-point calculations (0.cif - 4.cif) along the path.Path files labeled 0 and 4 correspond to the centrosymmetric and polar reference, respectively.The berry and wannier subdirectory contains property calculation results of the electronic polarization with corresponding method.The csv-files give the polarization values along the path for Berry, Wannier and ionic model calculations.

Please cite:

Malte Sachs, Antti J. Karttunen, Florian Kraus, A First-Principles Analysis of Metal Fluorides with Polar Crystal Structures as Candidates for New Ferroelectric Materials, Mater. Chem. 2026, 38(3), 1204–1219. https://doi.org/10.1021/acs.chemmater.5c02528