【摘 要】
：
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 CrGeTe3 and C
【机 构】
：
Key Laboratory of Computational Physical Sciences(Ministry of Education),State Key Laboratory of Sur
【出 处】
：
中国科学：物理学 力学 天文学（英文版）
论文部分内容阅读
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 CrGeTe3 and CrI3 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 CrGeTe3 are 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 CrGeTe3 gradually decreases with the tensile strain,rapidly enhancing the ferro-magnetism under the tensile strain.The large frequency shifts in CrGeTe3 are caused by the large second-order exchange derivatives(one type of second-order SL coupling)of the Cr ions of the magnetic pair.
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