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| VOLUME 106 (2017) | ISSUE 7 | PAGE 422 |
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A first-principles study on nonmetal and nonmagnetic metal atoms doped arsenene
M. Luo+, Y. E. Xu*, Y. X. Song×
+Department of Physics, Shanghai Second Polytechnic University, Shanghai 201209, China *Department of Electronic Engineering, Shang Hai Jian Qiao University, Shanghai 201306, China ×Key Laboratory of Polar Materials and Devices, East China Normal University, Shanghai 200241, China
Abstract
The structural, electronic, and magnetic properties of arsenene doped with a series of nonmetals (B, C, F, N, and O) and nonmagnetic metals (Al, Ga, Li, Mg, and Na) are investigated using density functional theory. Magnetism is observed in the case of C. Among all the cases, the C-doped system is the most stable formed system. Hence, we study the ferromagnetic interaction in two-C-doped arsenene. Interestingly, both nonmagnetic (NM) and antiferromagnetic (AFM) states have been observed. As the increasing C-C distance, the magnetic coupling between the moments induced by two C is found to be AFM and the origin of the coupling can be attributed to the p-p hybridization interaction involving polarized electrons |