Controlled Two-Dimensional Ferromagnetism in 1T-CrTe$_2$. The role of charge density wave and strain (2005.00097v2)

Abstract: 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$_2$.