Mean-field approximation model for multiferroicity and magnetoelectric coupling effects in polar magnet Co2Mo3O8

TANG Yongsen; WANG Hanyan; YU Bing; LI Xing’ao

doi:10.7498/aps.74.20250506

Abstract

In recent years, polar magnets M₂Mo₃O₈ (M: 3d transition metal) have emerged as a research focus in condensed matter physics and materials science due to their unique crystal structures, multiple continuous magnetoelectric-coupled state transitions, and potential applications. Notably, Co₂Mo₃O₈ exhibits a significant second-order nonlinear magnetoelectric coupling effect in its ground state, corresponding to a unique microscopic magnetoelectric coupling mechanism and practical value. In this work, based on a molecular field phenomenological model, two distinct antiferromagnetic sublattices for the Co₂Mo₃O₈ system constructed and the temperature-dependent variations of its spontaneous magnetic moment, spin-induced ferroelectric polarization, first-order linear magnetoelectric coupling coefficient, and second-order nonlinear magnetoelectric coupling coefficient are presented. Particularly, the parameters t = –1 and o = –0.96 indicate distinct exchange energies between the magnetic sublattices associated with tetrahedron (Co_t) and octahedron (Co_o). The Co²⁺ ions in these two sublattices, which are characterized by different molecular field coefficients, synergistically mediate a spin-induced spontaneous polarization of P_S ~ 0.12 μC/cm² through the exchange striction mechanism and p-d hybridization mechanism in Co₂Mo₃O₈. In addition, the significant second-order magnetoelectric coupling effect with a coefficient peaking at 7 × 10^–18 s/A near the T_N in Co₂Mo₃O₈, with this coefficient being significantly larger than those of isostructural Fe₂Mo₃O₈ (1.81 × 10^–28 s/A) and Mn₂Mo₃O₈, implies that this enhancement primarily arises from the weaker inter-sublattice antiferromagnetic exchange between its two sublattices, leading to a stabilizes metastable spin configuration. This also indicates that the Co₂Mo₃O₈ system possesses stronger irreversibility stability and exhibits a pronounced magnetoelectric diode effect, providing a solid theoretical and computational foundation for developing magnetoelectric diodes.

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Corresponding author: TANG Yongsen, tangys@njupt.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12304124).

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Vol. 74, Issue 18 - 2025-09-20

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