Magnetic stability, Fermi surface topology, and spin-correlated dielectric response in monolayer 1T-CrTe2

Abstract

We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe₂. Our results show that the AFM order is lower in energy and thus is the ground state. By tuning the lattice parameters, the AFM order can transition to the FM order, in good agreement with experimental observation. We observe a commensurate spin density wave (SDW) alongside the previously predicted charge density wave (CDW), and attribute the AFM order to the SDW. The SDW order leads to distinct hole and electron Fermi pockets and a pronounced optical anisotropy, suggesting quasi-one-dimensional behavior in this material.