Multiferroic materials are of great importance for the development of next-generation multifunctional devices. Here, we predict a stable one-dimensional (1D) antiferromagnetic (AFM) semiconductor ${\mathrm{NbI}}_3$ chain, in which moderate electron doping induces site-centered charge order, ferrimagnetism (FIM), and ferroelectric polarization. The asymmetric Jahn-Teller distortion makes adjacent Nb sites inequivalent, and the resulting charge order, combined with bond dimerization, generates ferroelectricity. At 0.5 $e/\text{u.c.}$ doping (where u.c. denotes unit cell), the FIM chain is half metallic and has a calculated polarization-reversal barrier of about 13 meV/u.c. The optimized ferromagnetic configuration suppresses this asymmetric distortion and charge order, linking polarization to the magnetic configuration. Finally, considering the experimental feasibility of doping, we identify Li-intercalated bulk ${\mathrm{NbI}}_3$, i.e., ${\left({\mathrm{NbI}}_3\right)}_2\mathrm{Li}$, as a viable platform to realize the electron-doping effect in the ${\mathrm{NbI}}_3$ chain and the coexistence of magnetic and ferroelectric orders in this system further confirms its multiferroic nature. Our research paves a new way for the design of 1D multiferroic materials.

Close

PrevNext

View figure in article

• Antiferromagnetism
• Electric polarization
• Ferroelectricity
• Jahn-Teller effect
• Spintronics