Abstract
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. By considering the electronic correlation effect, 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 structures 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. The \(R\bar 3m\) structure is a ferromagnetic half-metal. When external pressure is applied, the ground-state structure of CrTe transitions from P63/mmc structure to \(R\bar 3m\) structure at a pressure of 34 GPa, then to \(Fm\bar 3m\) structure at 42 GPa. We thought these results help to motivate experimental studies of the CrTe compounds in the application of spintronics.
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