  In this paper, we systematically investigated the structural and magnetic
properties of CrTe by combining particle swarm optimization algorithm and
first-principles calculations. With the electronic correlation effect
considered, we predicted the ground-state structure of CrTe to be NiAs-type
(space group P63/mmc) structure at ambient pressure, consistent with the
experimental observation. Moreover, we found two extra meta-stable Cmca and R3m
structure which have negative formation enthalpy and stable phonon dispersion
at ambient pressure. The Cmca structure is a layered antiferromagnetic metal.
The cleaved energy of a single layer is 0.464 J/m2, indicating the possible
synthesis of CrTe monolayer. R3m structure is a ferromagnetic half-metal. When
the pressure was applied, the ground-state structure of CrTe transitioned from
P63/mmc to R3m, then to Fm3m structure at a pressure about 34 and 42 GPa,
respectively. We thought these results help to motivate experimental studies
the CrTe compounds in the application of spintronics.
