Diverse magnetism in stable and metastable structures of CrTe

Abstract: 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.