V和Cr掺杂的单层TiOCl2多铁性能第一性原理研究

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

摘要/Abstract

摘要： 具有铁电和铁磁性质的二维多铁材料在下一代存储和自旋电子器件中具有重要应用。单层TiOCl₂具有潜在的铁电性,但因Ti离子具有3d⁰电子结构而表现出较弱的磁性,为了提升铁磁性,本文对V和Cr原子掺杂的单层TiOCl₂进行多铁性能的第一性原理研究。结果表明,V离子双位点掺杂时,更容易形成相距较远的结构分布,电子结构呈现反铁磁耦合,并保持系统的较高铁电极化强度。Cr离子双位点掺杂时,通过对自旋电荷密度和Bader电荷的分析,发现两个Cr离子会形成Cr—O—Cr的最近邻铁磁耦合,单层TiOCl₂实现较强铁磁性和高铁电极化的共存,带隙也因掺杂Cr呈现减小的趋势,这些发现为实现TiOCl₂单层的多铁性行为提供了参考。

关键词: 二维多铁材料; TiOCl₂; 磁性; 铁电性; V掺杂; Cr掺杂

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

中图分类号:

TB34
O469

许华慨, 赖国霞, 苏坤仁, 徐祥福, 车囿达, 贺言, 陈星源. V和Cr掺杂的单层TiOCl₂多铁性能第一性原理研究[J]. 人工晶体学报, 2025, 54(4): 629-635.

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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V和Cr掺杂的单层TiOCl₂多铁性能第一性原理研究

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

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