【摘 要】
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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-sta
【机 构】
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State Key Laboratory of Metastable Materials Science and Technology&Key Laboratory for Microstructur
论文部分内容阅读
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.
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