论文标题
1t-Crte $ _2 $中受控的二维铁磁词。电荷密度波和应变的作用
Controlled Two-Dimensional Ferromagnetism in 1T-CrTe$_2$. The role of charge density wave and strain
论文作者
论文摘要
过渡金属二分裂基因源是有希望的候选者，可以在单层极限内显示远程铁磁顺序。根据从头算的计算，我们报告了单层1T-CRTE $ _2 $中电荷密度波（CDW）阶段的出现。我们证明，此阶段是任何应变值下单层极限处的基态。我们获得了$ 1.96 $ THZ的光学声子模式，该模式将CDW相连接到未经隔离的1T相。 $ a_ {1g} $轨道的定位$ _2 $会产生磁矩的平面外向，从而规避了Mermin-Wagner定理的限制，并在二维限制下产生铁电磁长度。 CDW相增强了这种轨道位置。拉伸应变还增加了该轨道驱动系统的定位。 CRTE $ _2 $成为CDW相产生远程铁磁顺序稳定的材料的一个例子。我们的结果表明，应变和相位转换是控制CRTE $ _2 $的2D铁磁顺序的机制。
Transition metal dichalcogenides are promising candidates to show long-range ferromagnetic order in the single-layer limit. Based on ab initio calculations, we report the emergence of a charge density wave (CDW) phase in monolayer 1T-CrTe$_2$. We demonstrate that this phase is the ground state in the single-layer limit at any strain value. We obtain an optical phonon mode of $1.96$ THz that connects CDW phase with the undistorted 1T phase. Localization of the $a_{1g}$ orbital of CrTe$_2$ produces an out-of-plane orientation of the magnetic moments, circumventing the restrictions of the Mermin-Wagner theorem and producing ferromagnetic long-range order in the two-dimensional limit. This orbital-localization is enhanced by the CDW phase. Tensile strain also increases the localization of this orbital driving the system to become ordered. CrTe$_2$ becomes an example of a material where the CDW phase produces the stabilization of the long-range ferromagnetic order. Our results show that both strain and phase switching are mechanisms to control the 2D ferromagnetic order of CrTe$_2$.
