Diverse magnetism in stable and metastable structures of CrTe
نویسندگان
چکیده
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm first-principles calculations. By considering electronic correlation effect, predicted ground-state structure to be NiAs-type (space group P63/mmc) at ambient pressure, consistent with experimental observation. Moreover, found two extra meta-stable Cmca structures which have negative formation enthalpy stable phonon dispersion pressure. The is a layered antiferromagnetic metal. cleaved energy single layer 0.464 J/m2, indicating possible synthesis monolayer. $$R\bar 3m$$ ferromagnetic half-metal. When external pressure applied, transitions from P63/mmc 34 GPa, then $$Fm\bar 42 GPa. We thought these results help motivate studies compounds in application spintronics.
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ژورنال
عنوان ژورنال: Frontiers of Physics in China
سال: 2021
ISSN: ['2095-0470', '2095-0462']
DOI: https://doi.org/10.1007/s11467-021-1088-3