• Accepted Paper

Electron-doping-induced multiferroicity in a one-dimensional NbI3 chain

Zhen Zhang, Jing-Yang You, and Lixing Kang

Phys. Rev. B - Accepted 8 October, 2026

DOI: https://doi.org/10.1103/gtyg-hhld

Abstract

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 NbI3 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 combines with bond dimerization generate to ferroelectricity. At 0.5 e/u.c doping, 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 NbI3, i.e., (NbI3)2Li as a viable platform to realize the electron–doping effect in the NbI3 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.

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