First-Principles Study of Multiferroic Properties of V and Cr Doped TiOCl2 Monolayer

doi:10.16553/j.cnki.issn1000-985x.2024.0245

Abstract

Abstract: Two-dimensional multiferroic materials with both ferroelectric and magnetic properties show significant applications in next-generation memory storage and spintronics. TiOCl₂ monolayer has potential ferroelectric properties. However, due to the 3d⁰ electron configuration of Ti ions, it exhibits weaker magnetic properties, in order to enhance ferromagnetism, the multiferroic properties of V and Cr doped TiOCl₂ monolayer are calculated by the first-principles simulations in this paper. The results demonstrate that double-site doping with V ions favors the formation of a spatially dispersed structural configuration, leading to an electronic structure characterized by antiferromagnetic coupling while maintaining a high ferroelectric polarization strength in the system. In the case of Cr ion double-site doping, analysis of spin charge density and Bader charge reveals that the two Cr ions form a nearest-neighbor Cr—O—Cr ferromagnetic coupling, TiOCl₂ monolayer achieves the coexistence of strong ferromagnetism and high-speed iron polarization, and the bandgap also shows a decreasing trend due to Cr doping. These findings provide a reference for extending the TiOCl₂ monolayer to achieve multiferroic behavior.

Key words: 2D multiferroic material, TiOCl₂, magnetic, ferroelectric, V doping, Cr doping

CLC Number:

TB34
O469

XU Huakai, LAI Guoxia, SU Kunren, XU Xiangfu, CHE Youda, HE Yan, CHEN Xingyuan. First-Principles Study of Multiferroic Properties of V and Cr Doped TiOCl₂ Monolayer[J]. Journal of Synthetic Crystals, 2025, 54(4): 629-635.

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First-Principles Study of Multiferroic Properties of V and Cr Doped TiOCl₂ Monolayer

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