Noncollinear ferrielectricity and hydrogen-induced ferromagnetic polar half-metallicity in MnO$_3$Cl

TL;DR

This study predicts noncollinear ferrielectricity and hydrogen-induced ferromagnetic half-metallicity in MnO$_3$Cl, revealing new multiferroic properties and potential device applications through first-principles calculations.

Contribution

It demonstrates for the first time that MnO$_3$Cl exhibits intrinsic noncollinear ferrielectricity and hydrogen doping induces ferromagnetic half-metallicity.

Findings

MnO$_3$Cl has intrinsic noncollinear ferrielectricity.

Hydrogen doping induces ferromagnetic half-metallicity.

Large negative piezoelectricity predicted ($d_{33} \\sim -27$ pC/N).

Abstract

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 MnO$_3$Cl has been demonstrated to own intrinsic noncollinear ferrielectricity, which originates from the stereo orientations of polar molecules. The large negative piezoelectricity effect ($d_{33}\sim-27$ 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.