Two-dimensional magnetic order in Cr-based chalcogenides

Long-range ferromagnetic order in the single-layer limit has been reported in different chromium-based chalcogenides with layered structure. Ab initio calculations based on the density functional theory of different Cr-based chalcogenides are analyzed approaching the two-dimensional limit. A wide range of stoichiometries and different structures have been considered. Their dynamic stability, -in particular in the 2D limit-, and electronic structure will be discussed, but the main focus of the study will be on which cases our calculations predict an out-of-plane magnetic anisotropy that could lead to a long-range ferromagnetic order in the two-dimesional limit. The analysis will be complemented with additional tuning parameters, such as strain, pressure, the stability of charge density waves (CDW), stoichiometry and other different structural details. We will discuss what parameters work in favour or against the appearance of a two-dimensional ferromagnetic order and provide some general remarks applicable to the whole transition metal chalcogenide family of materials.

[1] Adolfo O. Fumega, Jan Phillips, Victor Pardo, “Controlled two-dimensional ferromagnetism in 1T-CrTe2: the role of charge density wave and strain”, J. Phys. Chem. C 124, 21047 (2020).