Quasi-one-dimensional sliding ferroelectricity in NbI$_4$

Abstract

Sliding ferroelectricity was originally proposed to elucidate the out-of-plane polarization generated by a specific stacking arrangement of non-polar van der Waals layers. However, the concept of sliding ferroelectricity can be generalized to more geometries. Here, the NbI$_4$ bulk is theoretical demonstrated as a quasi-one-dimensional sliding ferroelectric material, which exhibits a polarization of $0.11$ $\mu$C/cm$^2$ perpendicular to the Nb's chains. The most possible ferroelectric switching path is found to be via the interchain sliding along the chain direction, while other paths like Peierls-dimerization of Nb pairs may also work. Moreover, its polarization can be augmented for $82\%$ by hydrostatic pressure up to $10$ GPa, beyond which NbI$_4$ becomes a polar metal. In addition, the negative longitudinal piezoelectricity is also predicted.