One-dimensional Multiferroic Semiconductor WOI3: Unconventional Anisotropic d^1 Rule and Bulk Photovoltaic Effect

Abstract

The pursuit of multiferroic magnetoelectrics, combining simultaneous ferroelectric and magnetic orders, remains a central focus in condensed matter physics. Here we report the centrosymmetric, one-dimensional (1D) antiferromagnetic WOI$_3$ undergoes a strain-induced ferroelectric distortion. The paraelectric-ferroelectric transition is originated from the unconventional anisotropic $d^1$ mechanism, where an unpaired d electron of each W$^{5+}$ ion contributes to magnetic orders. Employing a Heisenberg model with Dzyaloshinskii-Moriya interaction, we predict an antiferromagnetic spin configuration as the paraelectric ground state, transitioning to a ferroelectric phase with noncollinear spin arrangement under uniaxial strain. The ferroelectric polarization and noncollinear spin arrangement can be manipulated by varying the applied strain. While the energy barriers for switching ferroelectric polarizations with magnetic orders are on the order of a few dozen of meV, the shift current bulk photovoltaic effect (BPVE) exhibits remarkable differences, providing a precise and valuable tool for experimentally probing the interplay of ferroelectric and magnetic orders in 1D WOI$_3$.Comment: 19 pages, 5 figure