Orbital-Ordering Driven Simultaneous Tunability of Magnetism and Electric Polarization in Strained Monolayer VCl_(3)  

作　　者：郭的坪 王聪 王侣锦 陆赟豪 吴骅 张妍宁 季威 Deping Guo;Cong Wang;Lvjin Wang;Yunhao Lu;Hua Wu;Yanning Zhang;Wei Ji(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;Zhejiang Province Key Laboratory of Quantum Technology and Device,State Key Laboratory of Silicon Materials,Department of Physics,Zhejiang University,Hangzhou 310027,China;Laboratory for Computational Physical Sciences(MOE),State Key Laboratory of Surface Physics,and Department of Physics,Fudan University,Shanghai 200433,China;Institute of Fundamental and Frontier Sciences,University of Electronic Science and Technology of China,Chengdu 610054,China)

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

出　　处：《Chinese Physics Letters》2024年第4期126-131,共6页中国物理快报（英文版）

基　　金：supported by the National Key Research and Development Program of China(Grant Nos.2018YFE0202700 and 2023YFA1406500);the National Natural Science Foundation of China(Grant Nos.11974422 and 12104504);the Strategic Priority Research Program of the Chinese Academy of Sciences(Grant No.XDB30000000);Fundamental Research Funds for the Central Universities,and Research Funds of Renmin University,China(Grant No.22XNKJ30);supported by the Outstanding Innovative Talents Cultivation Funded Programs 2023 of Renmin University,China。

摘　　要：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 VCl_(3) is a ferromagnetic(FM)or anti-FM monolayer;this also remains to be experimentally verified.We theoretically investigate the influence of potential factors,including C_(3) 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 VCl_(3) with a broken C_(3) symmetry,wherein only the former two of three t_(2g)orbitals(a_(1g),e_(g2)^(π)and e_(g1)^(π))are occupied.The atomic layer thickness and bond angles of monolayer VCl_(3) 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 VCl_(3) without C_(3) 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 VCl_(3).

关 键 词：MONOLAYER symmetry ORBITAL 

分 类 号：O469[理学—凝聚态物理]