| Autor: |
Jia C; Joint Center for Theoretical Physics (JCTP), Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. 20130016@vip.henu.edu.cn., Jin C; Joint Center for Theoretical Physics (JCTP), Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. 20130016@vip.henu.edu.cn., Shi P; Joint Center for Theoretical Physics (JCTP), Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. 20130016@vip.henu.edu.cn., Su J; Joint Center for Theoretical Physics (JCTP), Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. 20130016@vip.henu.edu.cn., Zhang Y; Joint Center for Theoretical Physics (JCTP), Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. 20130016@vip.henu.edu.cn., Niu X; School of Science, Nanjing University of Posts and Telecommunications, Nanjing, 210023, China. xhniu@njupt.edu.cn., Wang B; Joint Center for Theoretical Physics (JCTP), Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng, 475004, People's Republic of China. 20130016@vip.henu.edu.cn. |
| Abstrakt: |
Exploring intrinsic two-dimensional (2D) ferromagnetic (FM) materials with high Curie temperatures ( T C ) and large magnetic anisotropy energies (MAE) is one of the effective solutions to develop materials for high-performance spintronic applications. Using density functional theory calculations and high-throughput computations, we predict an intrinsic bimetallic FM monolayer, CrAuTe 2 , which has a large MAE and high T C . The results show that the value of the MAE can reach about 1.5 meV per Cr, and Monte Carlo simulations show that the T C of monolayer CrAuTe 2 is about 840 K. Further analysis indicates that the joint effects of spin-orbit coupling (SOC) interaction and magnetic dipole-dipole interaction result in high in-plane magnetic anisotropy. In addition, this monolayer has good dynamic, thermal, and mechanical stabilities, which were confirmed by ab initio molecular dynamics simulations, phonon spectra, and elastic constants, respectively. In order to propose a practical synthesis approach, we built a CrAuTe 2 /graphene van der Waals heterostructure, and found that the heterostructure does not affect the magnetic properties of monolayer CrAuTe 2 . These findings appear promising for the future applications in nano-spintronics. |
