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. 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 Cmcaand R\overline{3}m structures which have negative formation enthalpy and stable phonon dispersion at ambient pressure. The Cmcastructure 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\overline{3}m structure is a ferromagnetic half-metal. When external pressure is applied, the ground-state structure of CrTe transitions from P63/mmc structure to R\overline{3}m structure at a pressure of 34 GPa, then to R\overline{3}m structure at 42 GPa. We thought these results help to motivate experimental studies of the CrTe compounds in the application of spintronics.

Graphical abstract

Keywords

CrTe / meta-stable structure / antiferromagnetic metal / ferromagnetic half-metal

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