Diverse magnetism in stable and metastable structures of CrTe |
| |
| Authors: | Na Kang Wenhui Wan Yanfeng Ge Yong Liu |
| |
| Affiliation: | State Key Laboratory of Metastable Materials Science and Technology & Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China |
| |
| Abstract: | ![]()
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. By considering the electronic 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 Cmcaand structures which have negative formation enthalpy and stable phonon dispersion at ambient pressure. The Cmcastructure 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 structure is a ferromagnetic half-metal. When external pressure is applied, the ground-state structure of CrTe transitions from P63/mmc structure to structure at a pressure of 34 GPa, then to structure at 42 GPa. We thought these results help to motivate experimental studies of the CrTe compounds in the application of spintronics. |
| |
| Keywords: | CrTe meta-stable structure antiferromagnetic metal ferromagnetic half-metal |
|
| 点击此处可从《Frontiers of Physics》浏览原始摘要信息 |
|
点击此处可从《Frontiers of Physics》下载全文 |
