Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the case in conventional non-polar ABO3 compounds illustrated here for cubic BaZrO3, the origin of the distribution of the B site off-centering in cubic paraelectric such as BaTiO3 is an intrinsic, energy stabilizing symmetry breaking. Minimizing the internal energy E of a constrained cubic phase already reveals the formation of a distribution of intrinsic local displacements that (i) mimic the symmetries of the low temperature phases, while (ii) being the precursors of what finite temperature DFT Molecular Dynamics finds as thermal motifs. The implications of such symmetry breaking on the microscopic structures and anomalous properties in these kinds of PE materials are discussed.
@article{arxiv.2106.05231,
title = {Intrinsic local symmetry-breaking in nominally cubic paraelectric BaTiO3},
author = {Xin-Gang Zhao and Oleksandr I. Malyi and Simon J. L. Billinge and Alex Zunger},
journal= {arXiv preprint arXiv:2106.05231},
year = {2022}
}