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Published on: March 24, 2019
Spin Polarization Properties of Two Dimensional GaP3 Induced by 3d Transition-Metal Doping
Huihui Wei1, Jiatian Guo1, Xiaobo Yuan1
1School of Physics and Electronics, Shandong Normal University, Jinan 250014, China.
Abstract:
The electronic structure and spin polarization properties of monolayer GaP3 induced by transition metal (TM) doping were investigated through a first-principles calculation based on density functional theory. The calculation results show that all the doped systems perform spin polarization properties, and the Fe-doped system shows the greatest spin polarization property with the biggest magnetic moment. Based on the analysis from the projected density of states, it was found that the new spin electronic states originated from the p-d orbital couplings between TM atoms and GaP3 lead to spin polarization. The spin polarization results were verified by calculating the spin density distributions and the charge transfer. It is effective to introduce the spin polarization in monolayer GaP3 by doping TM atoms, and our work provides theoretical calculation supports for the applications of triphosphide in spintronics.
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