Orbital-Ordering Driven Simultaneous Tunability of Magnetism and Electric Polarization in Strained Monolayer VCl3

郭的坪 ¹王聪 ¹王侣锦 ¹陆赟豪 ²吴骅 ³张妍宁 ⁴季威⁵

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作者信息

1. Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices,Department of Physics,Renmin University of China,Beijing 100872,China;Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education),Renmin University of China,Beijing 100872,China
2. Zhejiang Province Key Laboratory of Quantum Technology and Device,State Key Laboratory of Silicon Materials,Department of Physics,Zhejiang University,Hangzhou 310027,China
3. Laboratory for Computational Physical Sciences(MOE),State Key Laboratory of Surface Physics,and Department of Physics,Fudan University,Shanghai 200433,China
4. Institute of Fundamental and Frontier Sciences,University of Electronic Science and Technology of China,Chengdu 610054,China
5. Beijing Key Laboratory of Optoelectronic Functional Materials & Micro-Nano Devices,Department of Physics,Renmin University of China,Beijing 100872,China;Key Laboratory of Quantum State Construction and Manipulation(Ministry of Education),Renmin University of China,Beijing 100872,China;Institute of Fundamental and Frontier Sciences,University of Electronic Science and Technology of China,Chengdu 610054,China
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Abstract

Two-dimensional(2D)van der Waals magnetic materials have promising and versatile electronic and magnetic properties in the 2D limit,indicating a considerable potential to advance spintronic applications.Theoretical predictions thus far have not ascertained whether monolayer VCl3 is a ferromagnetic(FM)or anti-FM monolayer;this also remains to be experimentally verified.We theoretically investigate the influence of potential factors,including C3 symmetry breaking,orbital ordering,epitaxial strain,and charge doping,on the magnetic ground state.Utilizing first-principles calculations,we predict a collinear type-Ⅲ FM ground state in monolayer VCl3 with a broken C3 symmetry,wherein only the former two of three t2g orbitals(aig,eg2π andeg1π)are occupied.The atomic layer thickness and bond angles of monolayer VCl3 undergo abrupt changes driven by an orbital ordering switch,resulting in concomitant structural and magnetic phase transitions.Introducing doping to the underlying Cl atoms of monolayer VCl3 without C3 symmetry simultaneously induces in-and out-of-plane polarizations.This can achieve a multiferroic phase transition if combined with the discovered adjustments of magnetic ground state and polarization magnitude under strain.The establishment of an orbital-ordering driven regulatory mechanism can facilitate deeper exploration and comprehension of magnetic properties of strongly correlated systems in monolayer VCl3.

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基金项目

国家重点研发计划(2018YFE0202700)

国家重点研发计划(2023YFA1406500)

国家自然科学基金(11974422)

国家自然科学基金(12104504)

中国科学院战略规划重点项目(XDB30000000)

Fundamental Research Funds for the Central Universities,and Research Funds of Renmin University,China(22XNKJ30)

Outstanding Innovative Talents Cultivation Funded Programs of Renmin University,China(2023)()

出版年

2024

中国物理快报(英文版)

中国科学院物理研究所,中国物理学会

中国物理快报(英文版)

CSTPCDCSCDEI

影响因子：0.515

ISSN：0256-307X

参考文献量44

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