Diverse magnetism in stable and metastable structures of CrTe

In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm first-principles calculations. By considering electronic correlation effect, predicted ground-state structure to be NiAs-type (space group P63/mmc) at ambient pressure, consistent with experimental observation. Moreover, found two extra meta-stable Cmca structures which have negative formation enthalpy stable phonon dispersion pressure. The is a layered antiferromagnetic metal. cleaved energy single layer 0.464 J/m2, indicating possible synthesis monolayer. $$R\bar 3m$$ ferromagnetic half-metal. When external pressure applied, transitions from P63/mmc 34 GPa, then $$Fm\bar 42 GPa. We thought these results help motivate studies compounds in application spintronics.