Diverse magnetism in stable and metastable structures of CrTe

TL;DR

This study combines computational methods to explore the structural and magnetic properties of CrTe, revealing multiple stable and metastable phases with potential applications in spintronics.

Contribution

It predicts new metastable structures of CrTe and details their magnetic properties and phase transitions under pressure, advancing understanding of CrTe's potential in spintronics.

Findings

NiAs-type structure is the ground state at ambient pressure.

Metastable Cmca and R3m structures are stable with unique magnetic properties.

CrTe undergoes phase transitions under pressure, affecting its magnetic state.

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.