Collinear dipole orders such as ferroelectricity and antiferroelectricity have developed rapidly in last decades. While, the noncollinear dipole orders are rarely touched in solids. Noncollinear dipole orders can provide a route to realize ferrielectricity. Based on first-principles calculations, an inorganic molecular crystal MnO3Cl has been demonstrated to own intrinsic noncollinear ferrielectricity, which originates from the stereo orientations of polar molecules. The large negative piezoelectricity effect (d33∼−27 pC/N) is also predicted. A strong light absorption and moderate optical anisotropy are found for this molecular crystal in the ultraviolet light window. Additionally, by electron doping via hydrogen intercalation, a ferromagnetic polar half-metals can be obtained. Our study here provide a material platform to explore the intriguing physics of noncollinear ferrielectricity and potential applications in devices.
@article{arxiv.2410.03220,
title = {Noncollinear ferrielectricity and hydrogen-induced ferromagnetic polar half-metallicity in MnO$_3$Cl},
author = {Xinyu Yang and Jun Chen and Shan-Shan Wang and Shuai Dong},
journal= {arXiv preprint arXiv:2410.03220},
year = {2024}
}