摘要
二维磁性材料具有低维体系独特的电子特性、丰富的可调控特性和优异的磁响应性质,在逻辑计算、信息存储等领域具有广阔的应用前景.自从实验上成功合成原子层厚度的具有本征磁性的二维层状材料CrGeTe3和CrI3以来,二维磁性材料得到了理论计算和实验上的广泛关注.第一性原理计算能够预言材料的结构和性质、辅助实验探索物理现象本质并可进一步设计具有优异性能的新材料.本文首先介绍了磁性材料的基础理论和第一性原理计算方法,接着结合四类典型的二维磁性材料介绍理论计算的研究进展,包括二维磁性绝缘体CrGeTe3和CrI3、二维磁性金属Fe3GeTe2、二维内禀磁性拓扑材料MnBi2Te4和二维高温量子反常霍尔绝缘体LiFeSe.最后对二维磁性材料的第一性原理研究的未来发展方向作了展望.
Two-dimensional(2D)magnetic materials have attracted intensive research interest owing to their extraordinary electronic properties,abundant tunable functionalities and promising device applications.Early experiments attempted to extrinsically introduce magnetism into 2D nonmagnetic materials,for instance,by defect engineering or magnetic proximity.These extrinsic engineering strategies usually lead to weak magnetism and are difficult to control experimentally and thus unfavorable for applications.The discovery of intrinsic ferromagnetism in 2D insulators CrGeTe3 and CrI3 has stimulated great research effort in the field.Besides,different kinds of 2D magnetic materials have been synthesized recently,including itinerant ferromagnets Fe3GeTe2,VSe2 and Mn Sex,antiferromagnets NiPS3 and FePS3,and intrinsic magnetic topological material MnBi2Te4.2D magnetic materials can be used to construct van der Waals heterojunctions to realize novel physical phenomena such as multiferroics and quantum anomalous Hall effect,as well as to develop spintronic devices such as magnetic tunneling junctions and spin-field-effect transistors.On the other hand,first-principles calculations have been widely applied in the study of condensed matter physics and material science.Density functional theory(DFT)in the framework of Kohn-Sham scheme is one of the most popular methods for first-principles calculations.The critical issue of DFT is to use suitable exchange-correlation functional for achieving computational efficiency and accuracy simultaneously.Commonly used exchange-correlation functional,such as local density approximation and generalized gradient approximation,can successfully describe various properties of most compounds comprised of main group elements,such as atomic and electronic structures.However,these local or semi-local functional cannot provide an accurate description of localized or strongly correlated electronic states,including open-shell d and f orbitals.More advanced methods,such as the DFT+U and hybrid functional met
作者
许祗铭
李洋
徐勇
段文晖
Zhiming Xu;Yang Li;Yong Xu;Wenhui Duan(State Key Laboratory of Low Dimensional Quantum Physics and Department of Physics,Tsinghua University,Beijing 100084,China;Frontier Science Center for Quantum Information,Beijing 100084,China;Collaborative Innovation Center of Quantum Matter,Beijing 100084,China;RIKEN Center for Emergent Matter Science(CEMS),Wako,Saitama 351-0198,Japan;Institutes for Advanced Study,Tsinghua University,Beijing 100084,China;Beijing Academy of Quantum Information Sciences,Beijing 100193,China)
出处
《科学通报》
EI
CAS
CSCD
北大核心
2021年第6期535-550,共16页
Chinese Science Bulletin
基金
国家重点研发计划(2016YFA0301001,2018YFA0307100,2018YFA0305603)
国家自然科学基金(51788104,11674188,11874035)资助。
关键词
二维磁性材料
第一性原理计算
磁交换耦合
磁各向异性
磁性拓扑绝缘体
two-dimensional magnetic material
first-principles calculation
magnetic exchange coupling
magnetic anisotropy
magnetic topological insulator
