Structural, electronic, and magnetic properties of CrTe2

Two-dimensional chromium ditelluride (CrTe2) is a promising ferromagnetic layered material that exhibits long-range ferromagnetic ordering in the monolayer limit. The formation energies of the different possible structural phases (1T, 1H, 2H) calculated from density functional theory (DFT) show that the 1T phase is the ground state, and the energetic transition barriers between the phases, calculated by the nudged elastic band method, are large, on the order of 0.5 eV. The self-consistent Hubbard U correction parameters are calculated for all the phases of CrTe2. The calculated magnetic moment of 1T-CrTe2 with ≥2 layers lies in the plane, whereas the magnetic moment of a monolayer is out-of-plane. Band filling and tensile biaxial strain cause the magnetic moment of a monolayer to switch from out-of-plane to in-plane, and compressive biaxial strain in a bilayer causes the magnetic moment to switch from in-plane to out-of-plane. The magnetic anisotropy is shown to originate from the large..., Gzipped tar files of relaxed VASP structure files., , # Structural, electronic, and magnetic properties of CrTe2

[https://doi.org/10.5061/dryad.280gb5mxc](https://doi.org/10.5061/dryad.280gb5mxc)

## Description of the data and file structure

Gzipped tar file of relaxed structure files discussed in the manuscript.

## Sharing/Access information

If the structures are used in a publication, please cite DOI: 10.1103/PhysRevMaterials.6.084004

Data was derived from the following sources:

* VASP calculations as described in the manuscript