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Nature of spin-lattice coupling in two-dimensional CrI3 and CrGeTe3

Science China(Physics,Mechanics & Astronomy) 2021年第8期64卷 67-75页

作者： Jing Li JunSheng Feng PanShuo Wang ErJun Kan HongJun Xiang Key Laboratory of Computational Physical Sciences (Ministry of Education) State Key Laboratory of Surface Physicsand Department of Physics Fudan University Shanghai Qi Zhi Institute School of Physics and Materials Engineering Hefei Normal University Department of Applied Physics and Institution of Energy and Microstructure Nanjing University of Science and Technology Collaborative Innovation Center of Advanced Microstructures

spin-lattice (SL) coupling plays an important role in spintronic applications given its effects on magnetic,ferroelectric,optical,and thermodynamic properties.Experiments and theoretical calculations have revealed a large SL coupling effect in CrGeTe3and CrI3monolayers.However,the microscopic origin of SL coupling in these systems is still unclear.In this work,we develop a systematic method to explore the atomistic mechanism of SL coupling based on the density functional theory.We find that the first-and second-order SL couplings in ternary system CrGeTe3are considerably stronger than those in binary system CrI3.For the first-order SL coupling,the Cr ions of the magnetic pair and Ge ions positively contribute to the strain enhancement of ferromagnetism in CrGeTe3.However,the Cr ions provide a negative contribution in CrI3.Furthermore,our tight-binding analysis suggests that the p-d hopping in CrGeTe3gradually decreases with the tensile strain,rapidly enhancing the ferromagnetism under the tensile strain.The large frequency shifts in CrGeTe3are caused by the large second-order exchange derivatives (one type of second-order SL coupling) of the Cr ions of the magnetic pair.

关键词： spin-lattice effect two-dimensional magnetic materials first-principle calculation

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Nature of spin-lattice coupling in two-dimensional CrI_(3) and CrGeTe_(3)

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Science China(Physics,Mechanics & Astronomy) 2021年第8期64卷 63-71页

作者： Jing Li JunSheng Feng PanShuo Wang ErJun Kan HongJun Xiang Key Laboratory of Computational Physical Sciences(Ministry of Education) State Key Laboratory of Surface Physicsand Department of PhysicsFudan UniversityShanghai 200433China Shanghai Qi Zhi Institute Shanghai 200232China School of Physics and Materials Engineering Hefei Normal UniversityHefei 230601China Department of Applied Physics and Institution of Energy and Microstructure Nanjing University of Science and TechnologyNanjing 210094China Collaborative Innovation Center of Advanced Microstructures Nanjing 210093China

spin-lattice (SL) coupling plays an important role in spintronic applications given its effects on magnetic,ferroelectric,optical,and thermodynamic properties.Experiments and theoretical calculations have revealed a large SL coupling effect in CrGeTe_(3) and CrI_(3) monolayers.However,the microscopic origin of SL coupling in these systems is still unclear.In this work,we develop a systematic method to explore the atomistic mechanism of SL coupling based on the density functional theory.We find that the first-and second-order SL couplings in ternary system CrGeTe_(3) are considerably stronger than those in binary system CrI_(3).For the first-order SL coupling,the Cr ions of the magnetic pair and Ge ions positively contribute to the strain enhancement of ferromagnetism in CrGeTe_(3).However,the Cr ions provide a negative contribution in CrI_(3).Furthermore,our tight-binding analysis suggests that the p-d hopping in CrGeTe_(3) gradually decreases with the tensile strain,rapidly enhancing the ferromagnetism under the tensile strain.The large frequency shifts in CrGeTe_(3) are caused by the large second-order exchange derivatives (one type of second-order SL coupling) of the Cr ions of the magnetic pair.

关键词： spin-lattice effect two-dimensional magnetic materials first-principle calculation

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