主 讲 人：刘永     教授

活动时间：05月07日16时00分    

地　　点：理科群2号楼B409

讲座内容：

In this talk, Iwill introduce thestructural and magnetic properties of CrTe by combining particle swarmoptimization algorithm and first-principles calculations. With the electroniccorrelation effect considered, we predicted the ground-state structure of CrTeto be NiAs-type (space group P63/mmc)structure at ambient pressure, consistent with the experimental observation.Moreover, we found two extra meta-stable Cmcaand  structure which have negative formationenthalpy and stable phonon dispersion at ambient pressure. The Cmca structure is a layeredantiferromagnetic metal. The cleaved energy of a single layer is 0.464 J/m2,indicating the possible synthesis of CrTe monolayer. The  structure is a ferromagnetic half-metal. Whenthe pressure was applied, the ground-state structure of CrTe transitioned from P63/mmc to , then to  structure at a pressure about 34 and 42 GPa,respectively. We thought these results help to motivate experimental studiesthe CrTe compounds in the application of spintronics.

主讲人介绍：

刘永, 教授，2007年7月于中国科学院物理研究所获博士学位。现任燕山大学理学院院长, 河北省物理学会副理事长。主要从事新型功能材料的计算模拟和相关的材料设计研究。在 Phys. Rev. B、Appl. Phys. Lett.、J. Phys.:Condens. Matter.等期刊发表学术论文六十余篇。