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Two-dimensional multiferroics in a breathing kagome lattice

Yongchang Li, Chang Liu, Guo-Dong Zhao, Tao Hu, and Wei Ren*

  • Physics Department, State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of Advanced Ferrometallurgy, Shanghai University, Shanghai 200444, China and Materials Genome Institute, International Center of Quantum and Molecular Structures, and Shanghai Key Laboratory of High Temperature Superconductors, Shanghai University, Shanghai 200444, China

  • *renwei@shu.edu.cn

Phys. Rev. B 104, L060405 – Published 5 August, 2021

DOI: https://doi.org/10.1103/PhysRevB.104.L060405

Abstract

Geometric frustrated kagome systems can show complex and exotic magnetic properties. We theoretically predict ways in which these can be manipulated in two-dimensional (2D) multiferroic materials from first-principles density functional theory calculations. We propose that Ti3X8 (X=Br or I) compounds are shown to form 2D intrinsic semiconductors with breathing kagome lattices containing coexisting ferroelectric (FE) and ferromagnetic ordering. Inside the lattice, Ti atoms distort from high-symmetry locations to produce trimers with shorter interatomic distances that form the basis of local cluster magnets. Lattice breathing interchanges trimer patterns, switching the direction of out-of-plane FE polarization while simultaneously rearranging the interactions between the cluster magnets. FE switching of the monolayer Ti3X8, which is concomitant with the direction reversal of the vector of the Dzyaloshinskii-Moriya interaction, is feasible to be manipulated by the application of out-of-plane electric fields. Through the interlayer interaction, the coupling of FE and magnetism is achieved in bilayer Ti3I8. The magnetic configurations are transformed between interlayer ferromagnetism and antiferromagnetism by switching the FE polarization directions of bilayer Ti3I8. Our findings expand the arena for realizing 2D multiferroics and magnetoelectric effect.

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