Diverse magnetism in stable and metastable structures of CrTe

• 作者: Na Kang Wenhui Wan Yanfeng Ge Yong Liu
• 来源期刊: 物理学前沿
• 年，卷（期）: 2021,（6）
• 所属期刊栏目: Condensed Matter&Materials Physics
• 页码范围: 147-152
• 页数: 6页
• 语种: 英文

摘要

In this paper,we systematically investigated the structural and magnetic properties of CrTe by com-bining particle swarm optimization algorithm and first-principles calculations.By considering the elec-tronic 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 R(3)m 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 R3m structure is a ferromagnetic half-metal.When external pressure is applied,the ground-state structure of CrTe transitions from P63/mnmnc structure to R(3)m structure at a pressure of 34 GPa,then to Fm3m structure at 42 GPa.We thought these results help to motivate experimental studies of the CrTe compounds in the application of spintronics.