Effect of Strain on Magnetic Coupling in Ga-Doped WS2 Monolayer: Ab Initio Study
- 65 Downloads
Magnetic properties of Ga-doped WS2 monolayer under strain are investigated by ab initio methods. Without strain, the Ga-doped WS2 monolayer is a magnetic nanomaterial, and the total magnetic moment is about 0.82 μB. We applied strain to Ga-doped WS2 monolayer from − 10 to 10%. The magnetic properties are modified under different strains, and a maximum magnetic moment reaches 3.09 μB at − 3% compressive strain. However, the magnetic moment of system decreases to zero sharply when compressive strain arrived at − 10%. The coupling among Ga 3d, W 5d, and S 3p states is responsible for the strong strain effect on the magnetic properties. Our studies predict Ga-doped WS2 monolayer under strain to be candidates for application in spintronics.
KeywordsWS2 monolayer Nonmagnetic metal Strain DFT calculations
The work is supported by the Shanghai Committee of Science and Technology, China (grant no. ZHT. K1507). We also thank the National Supercomputer Center in Shenzhen.
- 6.Ma, Y.D., Dai, Y., Wei, W., Niu, C.W., Yu, L., Huang, B.B.: First-principles study of the graphene@MoSe2 heterobilayers. J. Phys. Chem. C115, 20237–20241 (2011)Google Scholar